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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100427.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_7100427
loop_
_publ_author_name
'C. Malla Reddy'
'Srinivas Basavoju'
'Gautam Desiraju R'
_publ_section_title
;
Sorting of polymorphs based on mechanical properties.
Trimorphs of 6-chloro-2,4-dinitroaniline
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500712g
_journal_year                    2005
_chemical_formula_moiety         'C6 H4 Cl N3 O4'
_chemical_formula_sum            'C6 H4 Cl N3 O4'
_chemical_formula_weight         217.57
_chemical_melting_point          434(1)
_chemical_name_common            6-chloro-2,4-dinitroaniline
_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                90.00
_cell_angle_beta                 90.44(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.285(3)
_cell_length_b                   18.220(3)
_cell_length_c                   7.886(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1621.4(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.782
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100427
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
Cl1 Cl -0.21738(10) 0.87616(6) -0.01043(14) 0.0630(4) Uani 1 1 d . . .
O1 O 0.2188(2) 0.95908(14) 0.4394(4) 0.0683(9) Uani 1 1 d . . .
O2 O 0.0833(3) 1.03513(14) 0.3674(4) 0.0717(10) Uani 1 1 d . . .
O3 O 0.1753(3) 0.70477(14) 0.3781(4) 0.0662(9) Uani 1 1 d . . .
O4 O 0.0412(3) 0.66059(13) 0.2123(4) 0.0677(9) Uani 1 1 d . . .
N1 N -0.0929(3) 0.99306(17) 0.1683(4) 0.0525(9) Uani 1 1 d . . .
H1A H -0.0620 1.0316 0.2134 0.091(18) Uiso 1 1 d R . .
H1B H -0.1558 0.9968 0.1066 0.067(14) Uiso 1 1 d R . .
N2 N 0.1245(3) 0.97344(17) 0.3713(4) 0.0484(9) Uani 1 1 d . . .
N3 N 0.0913(3) 0.71212(16) 0.2822(4) 0.0463(8) Uani 1 1 d . . .
C1 C -0.0434(3) 0.92773(18) 0.1939(4) 0.0389(9) Uani 1 1 d . . .
C2 C 0.0594(3) 0.91347(18) 0.2919(4) 0.0378(9) Uani 1 1 d . . .
C3 C 0.1032(3) 0.84396(18) 0.3201(5) 0.0400(9) Uani 1 1 d . . .
H3 H 0.1705 0.8371 0.3869 0.040(10) Uiso 1 1 d R . .
C4 C 0.0467(3) 0.78554(18) 0.2490(5) 0.0395(9) Uani 1 1 d . . .
C5 C -0.0523(3) 0.79514(19) 0.1460(5) 0.0417(10) Uani 1 1 d . . .
H5 H -0.0895 0.7549 0.0964 0.053(11) Uiso 1 1 d R . .
C6 C -0.0942(3) 0.86370(19) 0.1184(5) 0.0408(9) Uani 1 1 d . . .
Cl2 Cl 0.72603(9) 0.64735(5) 0.99049(14) 0.0571(3) Uani 1 1 d . . .
O5 O 0.4121(3) 0.48583(14) 0.6441(4) 0.0865(12) Uani 1 1 d . . .
O6 O 0.2894(2) 0.56281(14) 0.5408(4) 0.0638(9) Uani 1 1 d . . .
O7 O 0.3408(3) 0.81778(13) 0.5843(4) 0.0633(9) Uani 1 1 d . . .
O8 O 0.4724(3) 0.86196(13) 0.7550(4) 0.0671(9) Uani 1 1 d . . .
N4 N 0.5905(3) 0.52909(16) 0.8363(4) 0.0505(9) Uani 1 1 d . . .
H4A H 0.5564 0.4901 0.7984 0.072(14) Uiso 1 1 d R . .
H4B H 0.6525 0.5255 0.8997 0.053(12) Uiso 1 1 d R . .
N5 N 0.3789(3) 0.54837(16) 0.6219(4) 0.0503(9) Uani 1 1 d . . .
N6 N 0.4222(3) 0.81059(16) 0.6850(4) 0.0451(8) Uani 1 1 d . . .
C7 C 0.5471(3) 0.59493(18) 0.7970(4) 0.0374(9) Uani 1 1 d . . .
C8 C 0.4466(3) 0.60833(17) 0.6947(5) 0.0384(9) Uani 1 1 d . . .
C9 C 0.4052(3) 0.67790(17) 0.6581(4) 0.0378(9) Uani 1 1 d . . .
H9 H 0.3382 0.6843 0.5904 0.041(10) Uiso 1 1 d R . .
C10 C 0.4644(3) 0.73720(17) 0.7229(5) 0.0366(9) Uani 1 1 d . . .
C11 C 0.5641(3) 0.72787(19) 0.8249(5) 0.0416(10) Uani 1 1 d . . .
H11 H 0.6039 0.7686 0.8681 0.057(12) Uiso 1 1 d R . .
C12 C 0.6033(3) 0.65929(18) 0.8612(5) 0.0394(9) Uani 1 1 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
Cl1 C6 1.731(4) . ?
O1 N2 1.217(4) . ?
O2 N2 1.217(4) . ?
O3 N3 1.216(4) . ?
O4 N3 1.225(4) . ?
N1 C1 1.330(4) . ?
N1 H1A 0.8601 . ?
N1 H1B 0.8602 . ?
N2 C2 1.456(4) . ?
N3 C4 1.452(4) . ?
C1 C2 1.413(5) . ?
C1 C6 1.428(5) . ?
C2 C3 1.377(4) . ?
C3 C4 1.360(5) . ?
C3 H3 0.9294 . ?
C4 C5 1.387(5) . ?
C5 C6 1.352(5) . ?
C5 H5 0.9299 . ?
Cl2 C12 1.728(4) . ?
O5 N5 1.212(4) . ?
O6 N5 1.220(3) . ?
O7 N6 1.217(4) . ?
O8 N6 1.223(4) . ?
N4 C7 1.332(4) . ?
N4 H4A 0.8604 . ?
N4 H4B 0.8593 . ?
N5 C8 1.449(4) . ?
N6 C10 1.450(4) . ?
C7 C8 1.408(5) . ?
C7 C12 1.424(5) . ?
C8 C9 1.380(4) . ?
C9 C10 1.368(4) . ?
C9 H9 0.9296 . ?
C10 C11 1.388(5) . ?
C11 C12 1.355(5) . ?
C11 H11 0.9307 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17987
2 PubChem 139179451
