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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/7/10/04/7100495.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_7100495
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 H12 O4'
_chemical_formula_sum            'C14 H12 O4'
_chemical_formula_weight         244.24
_chemical_name_common            '4-(4-Methoxyphenoxy)benzoic acid'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.4742(11)
_cell_length_b                   5.9733(8)
_cell_length_c                   53.194(7)
_cell_measurement_temperature    298(2)
_cell_volume                     2374.9(6)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.366
_cod_database_code               7100495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.0098(3) 1.1109(3) 0.87641(3) 0.0466(6) Uani 1 1 d . . .
C5 C -0.0801(4) 0.7838(5) 0.90067(5) 0.0409(8) Uani 1 1 d . . .
H5 H -0.1331 0.7169 0.8867 0.049 Uiso 1 1 calc R . .
C3 C 0.0797(4) 1.0905(5) 0.91912(6) 0.0431(8) Uani 1 1 d . . .
H3 H 0.1357 1.2287 0.9175 0.052 Uiso 1 1 calc R . .
C8 C 0.0942(4) 0.8129(5) 0.84759(5) 0.0430(8) Uani 1 1 d . . .
H8 H 0.1587 0.7399 0.8601 0.052 Uiso 1 1 calc R . .
C6 C -0.0846(4) 0.6805(5) 0.92380(5) 0.0400(8) Uani 1 1 d . . .
H6 H -0.1401 0.5418 0.9254 0.048 Uiso 1 1 calc R . .
C2 C 0.0719(4) 0.9876(5) 0.94213(6) 0.0428(8) Uani 1 1 d . . .
H2 H 0.1208 1.0582 0.9561 0.051 Uiso 1 1 calc R . .
C12 C -0.0919(4) 1.1156(5) 0.83460(6) 0.0422(8) Uani 1 1 d . . .
H12 H -0.1542 1.2461 0.8384 0.051 Uiso 1 1 calc R . .
C1 C -0.0083(4) 0.7788(5) 0.94475(5) 0.0401(8) Uani 1 1 d . . .
C11 C -0.0935(4) 1.0322(5) 0.81061(6) 0.0462(8) Uani 1 1 d . . .
H11 H -0.1565 1.1069 0.7981 0.055 Uiso 1 1 calc R . .
C9 C 0.0910(4) 0.7271(5) 0.82352(5) 0.0439(8) Uani 1 1 d . . .
H9 H 0.1515 0.5950 0.8199 0.053 Uiso 1 1 calc R . .
C4 C 0.0046(4) 0.9889(5) 0.89852(5) 0.0381(7) Uani 1 1 d . . .
C7 C 0.0023(4) 1.0055(5) 0.85314(5) 0.0382(7) Uani 1 1 d . . .
C10 C -0.0017(4) 0.8369(5) 0.80487(5) 0.0412(8) Uani 1 1 d . . .
O3 O -0.0885(4) 0.4793(4) 0.97104(4) 0.0696(8) Uani 1 1 d . . .
C13 C -0.0095(5) 0.6605(6) 0.96911(6) 0.0483(8) Uani 1 1 d . . .
O4 O -0.0142(3) 0.7672(4) 0.78041(4) 0.0588(7) Uani 1 1 d . . .
O2 O 0.0793(4) 0.7507(5) 0.98686(5) 0.0702(8) Uani 1 1 d . . .
C14 C 0.0827(6) 0.5730(7) 0.77335(6) 0.0771(13) Uani 1 1 d . . .
H14A H 0.2080 0.5971 0.7762 0.116 Uiso 1 1 calc R . .
H14B H 0.0629 0.5426 0.7558 0.116 Uiso 1 1 calc R . .
H14C H 0.0427 0.4479 0.7832 0.116 Uiso 1 1 calc R . .
H1A H 0.078(7) 0.657(11) 1.0055(12) 0.19(3) Uiso 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
O1 C4 1.384(3) . ?
O1 C7 1.390(3) . ?
C5 C6 1.377(4) . ?
C5 C4 1.384(4) . ?
C5 H5 0.9300 . ?
C3 C2 1.370(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C8 C7 1.372(4) . ?
C8 C9 1.379(4) . ?
C8 H8 0.9300 . ?
C6 C1 1.383(4) . ?
C6 H6 0.9300 . ?
C2 C1 1.391(4) . ?
C2 H2 0.9300 . ?
C12 C11 1.370(4) . ?
C12 C7 1.379(4) . ?
C12 H12 0.9300 . ?
C1 C13 1.476(4) . ?
C11 C10 1.387(4) . ?
C11 H11 0.9300 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C10 O4 1.369(3) . ?
O3 C13 1.237(4) . ?
C13 O2 1.274(4) . ?
O4 C14 1.418(4) . ?
O2 H1A 1.14(7) . ?
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 4295563
2 PubChem 5120819
