#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/08/8100864.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100864
loop_
_publ_author_name
'Matos Beja, A.'
'Ramos Silva, M.'
'Paixão, J. A.'
'Alte da Veiga, L.'
'Sobral, A. J. F. N.'
'Rebanda, N. G. C. L.'
'Rocha Gonsalves, A. M. d'A.'
_publ_section_title
;
Crystal structure of N-n-dodecyl-bis(anthrylmethyl)amine, C₄₂H₄₇N
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              129
_journal_page_last               131
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C42 H47 N'
_chemical_formula_weight         565.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.32(2)
_cell_angle_beta                 80.76(5)
_cell_angle_gamma                81.11(3)
_cell_formula_units_Z            2
_cell_length_a                   10.011(4)
_cell_length_b                   10.2653(16)
_cell_length_c                   17.139(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1645.8(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.142
_cod_database_code               8100864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1028(2) 0.6245(2) 0.24391(12) 0.0408(6) Uani 1 2 i d . . .
C1 C -0.0199(3) 0.6407(2) 0.38022(15) 0.0397(7) Uani 1 2 i d . . .
C2 C -0.1502(3) 0.7073(3) 0.39928(16) 0.0442(7) Uani 1 2 i d . . .
C3 C -0.2649(3) 0.7142(3) 0.35838(19) 0.0577(8) Uani 1 2 i d . . .
H3 H -0.2554 0.6740 0.3156 0.069 Uiso 1 2 i calc R . .
C4 C -0.3881(4) 0.7780(4) 0.3802(2) 0.0746(10) Uani 1 2 i d . . .
H4 H -0.4616 0.7792 0.3529 0.090 Uiso 1 2 i calc R . .
C5 C -0.4067(4) 0.8424(4) 0.4432(2) 0.0811(12) Uani 1 2 i d . . .
H5 H -0.4919 0.8851 0.4577 0.097 Uiso 1 2 i calc R . .
C6 C -0.3007(4) 0.8420(4) 0.4824(2) 0.0702(10) Uani 1 2 i d . . .
H6 H -0.3132 0.8864 0.5234 0.084 Uiso 1 2 i calc R . .
C7 C -0.1704(3) 0.7755(3) 0.46273(17) 0.0504(8) Uani 1 2 i d . . .
C8 C -0.0625(3) 0.7751(3) 0.50438(18) 0.0566(8) Uani 1 2 i d . . .
H8 H -0.0766 0.8197 0.5453 0.068 Uiso 1 2 i calc R . .
C9 C 0.0657(3) 0.7102(3) 0.48679(17) 0.0508(8) Uani 1 2 i d . . .
C10 C 0.1763(4) 0.7099(4) 0.52935(19) 0.0629(9) Uani 1 2 i d . . .
H10 H 0.1634 0.7561 0.5695 0.075 Uiso 1 2 i calc R . .
C11 C 0.2994(4) 0.6441(4) 0.5125(2) 0.0737(10) Uani 1 2 i d . . .
H11 H 0.3706 0.6451 0.5411 0.088 Uiso 1 2 i calc R . .
C12 C 0.3212(4) 0.5739(4) 0.4524(2) 0.0680(9) Uani 1 2 i d . . .
H12 H 0.4068 0.5279 0.4420 0.082 Uiso 1 2 i calc R . .
C13 C 0.2205(3) 0.5719(3) 0.40954(18) 0.0527(8) Uani 1 2 i d . . .
H13 H 0.2380 0.5252 0.3696 0.063 Uiso 1 2 i calc R . .
C14 C 0.0874(3) 0.6400(3) 0.42421(16) 0.0429(7) Uani 1 2 i d . . .
C15 C 0.0056(3) 0.5639(3) 0.31524(16) 0.0448(7) Uani 1 2 i d . . .
H15A H 0.0404 0.4692 0.3403 0.054 Uiso 1 2 i calc R . .
H15B H -0.0802 0.5633 0.2960 0.054 Uiso 1 2 i calc R . .
C16 C 0.1436(3) 0.5327(3) 0.19112(16) 0.0454(7) Uani 1 2 i d . . .
H16A H 0.1992 0.5797 0.1418 0.055 Uiso 1 2 i calc R . .
H16B H 0.0625 0.5137 0.1741 0.055 Uiso 1 2 i calc R . .
C17 C 0.2223(3) 0.3976(3) 0.23240(15) 0.0414(7) Uani 1 2 i d . . .
C18 C 0.3579(3) 0.3976(3) 0.24500(16) 0.0451(7) Uani 1 2 i d . . .
C19 C 0.4234(3) 0.5201(3) 0.22340(19) 0.0573(8) Uani 1 2 i d . . .
H19 H 0.3759 0.6042 0.1989 0.069 Uiso 1 2 i calc R . .
C20 C 0.5527(4) 0.5162(4) 0.2379(2) 0.0701(10) Uani 1 2 i d . . .
H20 H 0.5924 0.5978 0.2229 0.084 Uiso 1 2 i calc R . .
C21 C 0.6293(4) 0.3917(4) 0.2751(2) 0.0760(10) Uani 1 2 i d . . .
H21 H 0.7178 0.3915 0.2854 0.091 Uiso 1 2 i calc R . .
C22 C 0.5728(4) 0.2730(4) 0.2958(2) 0.0682(10) Uani 1 2 i d . . .
H22 H 0.6238 0.1906 0.3195 0.082 Uiso 1 2 i calc R . .
C23 C 0.4370(3) 0.2713(3) 0.28215(18) 0.0506(8) Uani 1 2 i d . . .
C24 C 0.3783(3) 0.1498(3) 0.30413(18) 0.0552(8) Uani 1 2 i d . . .
H24 H 0.4306 0.0674 0.3262 0.066 Uiso 1 2 i calc R . .
C25 C 0.2450(3) 0.1463(3) 0.29452(17) 0.0501(8) Uani 1 2 i d . . .
C26 C 0.1826(4) 0.0218(3) 0.32200(19) 0.0625(9) Uani 1 2 i d . . .
H26 H 0.2343 -0.0602 0.3455 0.075 Uiso 1 2 i calc R . .
C27 C 0.0515(4) 0.0193(3) 0.3149(2) 0.0669(10) Uani 1 2 i d . . .
H27 H 0.0127 -0.0630 0.3345 0.080 Uiso 1 2 i calc R . .
C28 C -0.0269(4) 0.1419(3) 0.2776(2) 0.0646(9) Uani 1 2 i d . . .
H28 H -0.1173 0.1396 0.2720 0.078 Uiso 1 2 i calc R . .
C29 C 0.0269(3) 0.2631(3) 0.24970(18) 0.0546(8) Uani 1 2 i d . . .
H29 H -0.0274 0.3424 0.2249 0.065 Uiso 1 2 i calc R . .
C30 C 0.1641(3) 0.2724(3) 0.25734(16) 0.0414(7) Uani 1 2 i d . . .
C31 C 0.0496(3) 0.7612(3) 0.19551(17) 0.0463(7) Uani 1 2 i d . . .
H31A H -0.0106 0.8066 0.2320 0.056 Uiso 1 2 i calc R . .
H31B H -0.0037 0.7511 0.1556 0.056 Uiso 1 2 i calc R . .
C32 C 0.1607(3) 0.8510(3) 0.15040(18) 0.0529(8) Uani 1 2 i d . . .
H32A H 0.2186 0.8070 0.1124 0.064 Uiso 1 2 i calc R . .
H32B H 0.2164 0.8576 0.1902 0.064 Uiso 1 2 i calc R . .
C33 C 0.1078(3) 0.9950(3) 0.10268(18) 0.0563(8) Uani 1 2 i d . . .
H33A H 0.0733 0.9904 0.0539 0.068 Uiso 1 2 i calc R . .
H33B H 0.0322 1.0299 0.1366 0.068 Uiso 1 2 i calc R . .
C34 C 0.2138(3) 1.0950(3) 0.07642(19) 0.0575(8) Uani 1 2 i d . . .
H34A H 0.2494 1.0977 0.1252 0.069 Uiso 1 2 i calc R . .
H34B H 0.2886 1.0603 0.0419 0.069 Uiso 1 2 i calc R . .
C35 C 0.1638(4) 1.2399(3) 0.03004(19) 0.0627(9) Uani 1 2 i d . . .
H35A H 0.0833 1.2717 0.0620 0.075 Uiso 1 2 i calc R . .
H35B H 0.1373 1.2390 -0.0218 0.075 Uiso 1 2 i calc R . .
C36 C 0.2679(3) 1.3410(3) 0.01215(19) 0.0603(9) Uani 1 2 i d . . .
H36A H 0.2999 1.3360 0.0636 0.072 Uiso 1 2 i calc R . .
H36B H 0.3453 1.3130 -0.0234 0.072 Uiso 1 2 i calc R . .
C37 C 0.2160(3) 1.4892(3) -0.0283(2) 0.0619(9) Uani 1 2 i d . . .
H37A H 0.1904 1.4957 -0.0817 0.074 Uiso 1 2 i calc R . .
H37B H 0.1348 1.5155 0.0052 0.074 Uiso 1 2 i calc R . .
C38 C 0.3184(3) 1.5897(3) -0.04012(19) 0.0597(9) Uani 1 2 i d . . .
H38A H 0.3975 1.5662 -0.0761 0.072 Uiso 1 2 i calc R . .
H38B H 0.3479 1.5793 0.0129 0.072 Uiso 1 2 i calc R . .
C39 C 0.2648(4) 1.7396(3) -0.0764(2) 0.0647(9) Uani 1 2 i d . . .
H39A H 0.2326 1.7495 -0.1286 0.078 Uiso 1 2 i calc R . .
H39B H 0.1875 1.7639 -0.0395 0.078 Uiso 1 2 i calc R . .
C40 C 0.3676(4) 1.8391(3) -0.0907(2) 0.0650(9) Uani 1 2 i d . . .
H40A H 0.3935 1.8354 -0.0378 0.078 Uiso 1 2 i calc R . .
H40B H 0.4484 1.8097 -0.1233 0.078 Uiso 1 2 i calc R . .
C41 C 0.3188(4) 1.9854(3) -0.1335(3) 0.0865(12) Uani 1 2 i d . . .
H41A H 0.2380 2.0149 -0.1009 0.104 Uiso 1 2 i calc R . .
H41B H 0.2930 1.9892 -0.1864 0.104 Uiso 1 2 i calc R . .
C42 C 0.4227(5) 2.0845(4) -0.1475(3) 0.1072(15) Uani 1 2 i d . . .
H42A H 0.4474 2.0831 -0.0954 0.161 Uiso 1 2 i calc R . .
H42B H 0.3848 2.1756 -0.1749 0.161 Uiso 1 2 i calc R . .
H42C H 0.5022 2.0577 -0.1811 0.161 Uiso 1 2 i calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C31 1.465(3) . ?
N1 C16 1.468(3) . ?
N1 C15 1.474(3) . ?
C1 C14 1.406(4) . ?
C1 C2 1.414(4) . ?
C1 C15 1.519(4) . ?
C2 C3 1.421(4) . ?
C2 C7 1.436(4) . ?
C3 C4 1.357(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.343(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(4) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.420(4) . ?
C9 C14 1.436(4) . ?
C10 C11 1.343(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.346(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.429(4) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.513(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.409(4) . ?
C17 C30 1.411(4) . ?
C18 C19 1.429(4) . ?
C18 C23 1.434(4) . ?
C19 C20 1.349(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.409(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.348(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.420(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(4) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.426(4) . ?
C25 C30 1.442(4) . ?
C26 C27 1.343(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.353(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.421(4) . ?
C29 H29 0.9300 . ?
C31 C32 1.514(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.516(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.512(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.508(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.515(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.515(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.513(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.521(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.501(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.501(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.508(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122321
