#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/04/7100485.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_7100485
loop_
_publ_author_name
'Archan Dey'
'Gautam R. Desiraju'
_publ_section_title
;
Correlation between molecular
dipole moment and centrosymmetry
in some crystalline diphenyl ethers.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502516h
_journal_year                    2005
_chemical_formula_moiety         'C14 H14 N2 O3'
_chemical_formula_sum            'C14 H14 N2 O3'
_chemical_formula_weight         258.27
_chemical_melting_point          216
_chemical_name_common            'Aniline, N,N-dimethyl-p-(p-nitrophenoxy)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.208(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8340(9)
_cell_length_b                   28.698(4)
_cell_length_c                   7.6833(12)
_cell_measurement_temperature    298(2)
_cell_volume                     1286.3(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.334
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.66453(18) 0.24800(3) 0.18053(15) 0.0559(3) Uani 1 1 d . . .
C1 C 0.6767(3) 0.16901(5) 0.1158(2) 0.0513(4) Uani 1 1 d . . .
H1 H 0.5401 0.1730 0.0548 0.062 Uiso 1 1 calc R . .
C2 C 0.9819(3) 0.30063(5) 0.1177(2) 0.0490(4) Uani 1 1 d . . .
H2 H 1.0592 0.2773 0.0576 0.059 Uiso 1 1 calc R . .
C3 C 0.9821(3) 0.20132(5) 0.2889(2) 0.0484(4) Uani 1 1 d . . .
H3 H 1.0501 0.2268 0.3435 0.058 Uiso 1 1 calc R . .
C4 C 1.0806(3) 0.15774(5) 0.3003(2) 0.0503(4) Uani 1 1 d . . .
H4 H 1.2159 0.1535 0.3627 0.060 Uiso 1 1 calc R . .
C5 C 0.6647(3) 0.32526(5) 0.2873(2) 0.0500(4) Uani 1 1 d . . .
H5 H 0.5271 0.3186 0.3428 0.060 Uiso 1 1 calc R . .
C6 C 1.0715(2) 0.34492(5) 0.1249(2) 0.0488(4) Uani 1 1 d . . .
H6 H 1.2097 0.3511 0.0695 0.059 Uiso 1 1 calc R . .
C7 C 0.7751(3) 0.12578(6) 0.1268(2) 0.0542(4) Uani 1 1 d . . .
H7 H 0.7066 0.1003 0.0732 0.065 Uiso 1 1 calc R . .
C8 C 0.7528(3) 0.36978(6) 0.2939(2) 0.0507(4) Uani 1 1 d . . .
H8 H 0.6727 0.3928 0.3532 0.061 Uiso 1 1 calc R . .
C9 C 0.9602(3) 0.38105(5) 0.21333(19) 0.0456(4) Uani 1 1 d . . .
N1 N 1.0531(2) 0.42528(4) 0.22429(19) 0.0590(4) Uani 1 1 d . . .
C10 C 0.7781(2) 0.29075(5) 0.19946(19) 0.0445(4) Uani 1 1 d . . .
C11 C 0.9775(3) 0.12063(5) 0.2188(2) 0.0485(4) Uani 1 1 d . . .
N2 N 1.0854(3) 0.07497(5) 0.2293(2) 0.0664(4) Uani 1 1 d . . .
C12 C 0.7802(2) 0.20672(5) 0.19514(19) 0.0435(4) Uani 1 1 d . . .
O2 O 0.9957(3) 0.04253(5) 0.1548(2) 0.1016(6) Uani 1 1 d . . .
C13 C 1.2357(3) 0.43842(6) 0.1068(3) 0.0771(6) Uani 1 1 d . . .
H13A H 1.3598 0.4167 0.1175 0.116 Uiso 1 1 calc R . .
H13B H 1.2890 0.4691 0.1357 0.116 Uiso 1 1 calc R . .
H13C H 1.1791 0.4382 -0.0107 0.116 Uiso 1 1 calc R . .
O3 O 1.2631(3) 0.07115(5) 0.3102(3) 0.1142(7) Uani 1 1 d . . .
C14 C 0.9137(4) 0.46321(6) 0.2875(3) 0.0874(7) Uani 1 1 d . . .
H14A H 0.7820 0.4669 0.2134 0.131 Uiso 1 1 calc R . .
H14B H 1.0018 0.4915 0.2870 0.131 Uiso 1 1 calc R . .
H14C H 0.8646 0.4565 0.4039 0.131 Uiso 1 1 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 C12 1.3678(17) . ?
O1 C10 1.4017(17) . ?
C1 C7 1.369(2) . ?
C1 C12 1.380(2) . ?
C1 H1 0.9300 . ?
C2 C6 1.375(2) . ?
C2 C10 1.376(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(2) . ?
C3 C12 1.387(2) . ?
C3 H3 0.9300 . ?
C4 C11 1.373(2) . ?
C4 H4 0.9300 . ?
C5 C10 1.370(2) . ?
C5 C8 1.378(2) . ?
C5 H5 0.9300 . ?
C6 C9 1.400(2) . ?
C6 H6 0.9300 . ?
C7 C11 1.382(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(2) . ?
C8 H8 0.9300 . ?
C9 N1 1.3825(19) . ?
N1 C14 1.444(2) . ?
N1 C13 1.449(2) . ?
C11 N2 1.456(2) . ?
N2 O2 1.2110(19) . ?
N2 O3 1.212(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150418
2 PubChem 12815272
