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#$Date: 2025-08-21 13:10:50 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/91/01/5910115.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_5910115
loop_
_publ_author_name
'P.-G. Jönsson'
_publ_section_title
'Hydrogen bond studies. CXIII. The crystal structure of ethanol at 87 K'
_journal_coeditor_code           A13077
_journal_name_full
'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. '
_journal_page_first              232
_journal_page_last               235
_journal_paper_doi               10.1107/S0567740876002653
_journal_volume                  32
_journal_year                    1976
_chemical_formula_moiety         'C2 H6 O1'
_chemical_formula_sum            'C2 H6 O'
_chemical_name_systematic        Ethanol
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_date             1976-05-03
_audit_creation_method           CSD-ConQuest-V1
_audit_update_record
'   07-21-05   from reciprocal.net by Girish Upreti,Portland State University'
_cell_angle_alpha                90
_cell_angle_beta                 102.2(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.377(4)
_cell_length_b                   6.882(5)
_cell_length_c                   8.255(8)
_cell_volume                     298.6(4)
_diffrn_ambient_temperature      87
_exptl_crystal_density_diffrn    1.025
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.028
_cod_original_cell_volume        298.573
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum
;
C2 H6 O1
;
_cod_database_code               5910115
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.00850 0.29870 0.14620
C2 C -0.39590 0.23130 -0.47830
C3 C -0.46650 0.25340 -0.31310
C4 C 0.21060 0.27710 0.04480
H1 H -0.04300 0.04400 0.17900
H2 H -0.10100 0.16600 -0.54100
H3 H -0.50200 0.14300 -0.55300
H4 H -0.42800 0.34200 -0.55300
H5 H -0.37000 0.35600 -0.25400
H6 H -0.44200 0.13100 -0.24300
H7 H -0.63900 0.28100 -0.32200
H8 H 0.02000 0.40400 0.21700
H9 H -0.16400 0.31500 0.06300
H10 H 0.17500 0.15900 -0.03900
H11 H 0.37900 0.24700 0.12100
H12 H 0.23500 0.39000 -0.01800
O1 O 0.00000 0.13490 0.25000
O2 O -0.13300 0.17850 -0.45250
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 57419690
