#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/15/8101561.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_8101561
loop_
_publ_author_name
'Paixão, J. A.'
'Matos Beja, A.'
'Ramos Silva, M.'
'Alte da Veiga, L.'
_publ_section_title
;
Crystal structure of N,N'-diphenylguanidinium formate, C₁₄H₁₅N₃O₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              475
_journal_page_last               476
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C13 N3 H14 1+,H1 C1 O2 1-'
_chemical_formula_sum            'C14 H15 N3 O2'
_chemical_formula_weight         257.29
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.363(4)
_cell_length_b                   12.535(4)
_cell_length_c                   16.641(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1327.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.288
_refine_ls_R_factor_obs          0.0273
_refine_ls_wR_factor_obs         0.0766
_cod_database_code               8101561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z'
'x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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_thermal_displace_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 0.8466(3) 0.36819(13) 0.29495(11) 0.0403(5) Uani 1 4 a d . . .
H1 H 0.8452 0.3005 0.3032 0.048 Uiso 1 4 a calc R . .
N2 N 0.7117(4) 0.50289(13) 0.21323(11) 0.0447(5) Uani 1 4 a d . . .
H2A H 0.8056 0.5469 0.2300 0.054 Uiso 1 4 a calc R . .
H2B H 0.6201 0.5231 0.1784 0.054 Uiso 1 4 a calc R . .
N3 N 0.5641(3) 0.33373(13) 0.21606(11) 0.0412(5) Uani 1 4 a d . . .
H3 H 0.5520 0.2767 0.2443 0.049 Uiso 1 4 a calc R . .
C1 C 0.7083(4) 0.40395(15) 0.24094(12) 0.0359(5) Uani 1 4 a d . . .
C2 C 0.9945(4) 0.42652(16) 0.34027(12) 0.0370(5) Uani 1 4 a d . . .
C3 C 1.1784(4) 0.37459(19) 0.36168(14) 0.0479(6) Uani 1 4 a d . . .
H3A H 1.1997 0.3042 0.3459 0.058 Uiso 1 4 a calc R . .
C4 C 1.3292(5) 0.4262(2) 0.40593(16) 0.0618(7) Uani 1 4 a d . . .
H4 H 1.4522 0.3906 0.4198 0.074 Uiso 1 4 a calc R . .
C5 C 1.3001(5) 0.5300(2) 0.43000(16) 0.0645(8) Uani 1 4 a d . . .
H5 H 1.4040 0.5655 0.4589 0.077 Uiso 1 4 a calc R . .
C6 C 1.1158(6) 0.5806(2) 0.41086(14) 0.0599(8) Uani 1 4 a d . . .
H6 H 1.0941 0.6504 0.4279 0.072 Uiso 1 4 a calc R . .
C7 C 0.9624(5) 0.53007(18) 0.36694(14) 0.0478(6) Uani 1 4 a d . . .
H7 H 0.8375 0.5652 0.3551 0.057 Uiso 1 4 a calc R . .
C8 C 0.4295(4) 0.34202(15) 0.14898(13) 0.0368(5) Uani 1 4 a d . . .
C9 C 0.2321(4) 0.29602(17) 0.15498(14) 0.0440(6) Uani 1 4 a d . . .
H9 H 0.1911 0.2638 0.2028 0.053 Uiso 1 4 a calc R . .
C10 C 0.0960(5) 0.2977(2) 0.09062(16) 0.0582(7) Uani 1 4 a d . . .
H10 H -0.0366 0.2671 0.0954 0.070 Uiso 1 4 a calc R . .
C11 C 0.1551(6) 0.3444(2) 0.01945(18) 0.0656(9) Uani 1 4 a d . . .
H11 H 0.0630 0.3458 -0.0239 0.079 Uiso 1 4 a calc R . .
C12 C 0.3514(5) 0.3889(2) 0.01298(15) 0.0611(8) Uani 1 4 a d . . .
H12 H 0.3917 0.4204 -0.0352 0.073 Uiso 1 4 a calc R . .
C13 C 0.4896(4) 0.38773(17) 0.07660(13) 0.0479(6) Uani 1 4 a d . . .
H13 H 0.6227 0.4175 0.0711 0.057 Uiso 1 4 a calc R . .
C14 C 0.6975(5) 0.10768(18) 0.32393(16) 0.0521(6) Uani 1 4 a d . . .
H14 H 0.6880 0.0362 0.3385 0.063 Uiso 1 4 a calc R . .
O1 O 0.5307(3) 0.15156(12) 0.30504(10) 0.0469(5) Uani 1 4 a d . . .
O2 O 0.8755(3) 0.14712(13) 0.32587(12) 0.0559(5) Uani 1 4 a d . . .
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 C1 1.335(3) . ?
N1 C2 1.410(3) . ?
N1 H1 0.8600 . ?
N2 C1 1.323(3) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C1 1.337(3) . ?
N3 C8 1.411(3) . ?
N3 H3 0.8600 . ?
C2 C3 1.385(3) . ?
C2 C7 1.387(3) . ?
C3 C4 1.372(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.386(3) . ?
C8 C13 1.387(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O2 1.236(4) . ?
C14 O1 1.236(3) . ?
C14 H14 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122166
