#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/11/8101126.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_8101126
loop_
_publ_author_name
'de Lima, Gilson F.'
'Santos, Regina H. A.'
'Souza, Jr, Jaime'
'Lechat, J. R.'
_publ_section_title
;
Crystal structure of N-(1,2-diphenyl-2-hydroxyethylidene)-N'-(2,4-
dinitrophenyl)-hydrazine, C₂₀H₁₆N₄O₅
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              657
_journal_page_last               658
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C20 H16 N4 O5'
_chemical_formula_sum            'C20 H16 N4 O5'
_chemical_formula_weight         392.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.226(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0850(10)
_cell_length_b                   20.378(2)
_cell_length_c                   11.1372(10)
_cell_measurement_temperature    253(2)
_cell_volume                     1824.1(3)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.429
_refine_diff_density_rms         0.065
_refine_ls_wR_factor_obs         0.2186
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6518(2) 0.41031(10) 0.4529(2) 0.0478(6) Uani 1 4 d . . .
HO1 H 0.638(4) 0.447(2) 0.408(3) 0.062 Uiso 1 4 d . . .
O2 O 0.5275(3) 0.32292(11) 0.2311(2) 0.0627(7) Uani 1 4 d . . .
O3 O 0.3964(3) 0.25437(13) 0.1077(2) 0.0722(8) Uani 1 4 d . . .
O4 O 0.4025(4) 0.02962(13) 0.1675(2) 0.0771(8) Uani 1 4 d . . .
O5 O 0.4948(4) -0.01172(12) 0.3404(2) 0.0731(8) Uani 1 4 d . . .
N1 N 0.7810(3) 0.28734(11) 0.5460(2) 0.0431(6) Uani 1 4 d . . .
N2 N 0.6910(3) 0.28242(12) 0.4337(2) 0.0436(6) Uani 1 4 d . . .
HN2 H 0.648(4) 0.3183(18) 0.396(3) 0.057 Uiso 1 4 d . . .
N3 N 0.4848(3) 0.26690(13) 0.2016(2) 0.0499(6) Uani 1 4 d . . .
N4 N 0.4716(4) 0.03491(13) 0.2711(3) 0.0552(7) Uani 1 4 d . . .
C1 C 1.0092(5) 0.28652(16) 0.7495(3) 0.0563(8) Uani 1 4 d . . .
HC1 H 0.9846 0.2471 0.7096 0.068 Uiso 1 4 calc R . .
C2 C 1.1088(5) 0.2864(2) 0.8590(3) 0.0676(10) Uani 1 4 d . . .
HC2 H 1.1497 0.2469 0.8917 0.081 Uiso 1 4 calc R . .
C3 C 1.1476(4) 0.3437(2) 0.9195(3) 0.0641(10) Uani 1 4 d . . .
HC3 H 1.2145 0.3432 0.9929 0.077 Uiso 1 4 calc R . .
C4 C 1.0872(5) 0.40175(19) 0.8711(3) 0.0630(9) Uani 1 4 d . . .
HC4 H 1.1139 0.441 0.9114 0.076 Uiso 1 1 calc R . .
C5 C 0.9854(4) 0.40232(16) 0.7614(3) 0.0535(8) Uani 1 4 d . . .
HC5 H 0.9436 0.442 0.7301 0.064 Uiso 1 4 calc R . .
C6 C 0.9456(4) 0.34498(14) 0.6986(3) 0.0441(7) Uani 1 4 d . . .
C7 C 0.8399(3) 0.34386(13) 0.5799(2) 0.0401(6) Uani 1 4 d . . .
C8 C 0.6366(3) 0.22310(13) 0.3940(3) 0.0403(6) Uani 1 4 d . . .
C9 C 0.6758(4) 0.16611(14) 0.4647(3) 0.0478(7) Uani 1 4 d . . .
HC9 H 0.7402 0.1702 0.5387 0.057 Uiso 1 4 calc R . .
C10 C 0.6213(4) 0.10568(15) 0.4267(3) 0.0508(8) Uani 1 4 d . . .
HC10 H 0.6455 0.0692 0.4756 0.061 Uiso 1 4 calc R . .
C11 C 0.5286(4) 0.09849(14) 0.3138(3) 0.0451(7) Uani 1 4 d . . .
C12 C 0.4878(4) 0.15148(14) 0.2409(3) 0.0444(7) Uani 1 4 d . . .
HC12 H 0.4272 0.1461 0.1657 0.053 Uiso 1 4 calc R . .
C13 C 0.5383(4) 0.21298(14) 0.2812(3) 0.0409(7) Uani 1 4 d . . .
C14 C 0.8199(4) 0.40650(13) 0.5049(3) 0.0400(6) Uani 1 4 d . . .
HC14 H 0.832(4) 0.4448(17) 0.561(3) 0.05 Uiso 1 4 d . . .
C15 C 0.9445(3) 0.40757(13) 0.4122(3) 0.0402(6) Uani 1 4 d . . .
C16 C 1.1131(4) 0.41010(17) 0.4516(3) 0.0566(9) Uani 1 4 d . . .
HC16 H 1.1478 0.4113 0.534 0.068 Uiso 1 4 calc R . .
C17 C 1.2290(5) 0.4108(2) 0.3706(4) 0.0733(11) Uani 1 4 d . . .
HC17 H 1.3417 0.4125 0.3982 0.088 Uiso 1 4 calc R . .
C18 C 1.1786(5) 0.40914(19) 0.2480(4) 0.0691(10) Uani 1 4 d . . .
HC18 H 1.257 0.4091 0.1927 0.083 Uiso 1 4 calc R . .
C19 C 1.0128(5) 0.40746(18) 0.2089(3) 0.0630(9) Uani 1 4 d . . .
HC19 H 0.9785 0.4068 0.1264 0.076 Uiso 1 4 calc R . .
C20 C 0.8958(4) 0.40678(15) 0.2893(3) 0.0499(8) Uani 1 4 d . . .
HC20 H 0.7832 0.4058 0.2611 0.06 Uiso 1 4 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
O1 C14 1.421(3) . ?
O2 N3 1.227(3) . ?
O3 N3 1.227(3) . ?
O4 N4 1.231(4) . ?
O5 N4 1.226(4) . ?
N1 C7 1.288(4) . ?
N1 N2 1.381(3) . ?
N2 C8 1.344(4) . ?
N3 C13 1.449(4) . ?
N4 C11 1.439(4) . ?
C1 C2 1.386(5) . ?
C1 C6 1.394(4) . ?
C2 C3 1.368(5) . ?
C3 C4 1.367(5) . ?
C4 C5 1.397(4) . ?
C5 C6 1.382(4) . ?
C6 C7 1.494(4) . ?
C7 C14 1.524(4) . ?
C8 C9 1.420(4) . ?
C8 C13 1.426(4) . ?
C9 C10 1.360(4) . ?
C10 C11 1.400(4) . ?
C11 C12 1.369(4) . ?
C12 C13 1.378(4) . ?
C14 C15 1.519(4) . ?
C15 C20 1.382(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.370(5) . ?
C17 C18 1.383(6) . ?
C18 C19 1.365(5) . ?
C19 C20 1.372(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4530050
