#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/53/2105330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105330
loop_
_publ_author_name
'D. O. Hughes'
'R. W. H. Small'
_publ_section_title
;
 The Crystal and Molecular Structure of Difluoroacetamide
;
_journal_name_full               'Acta Crystallographica Sect. B'
_journal_page_first              2520
_journal_page_last               2524
_journal_paper_doi               10.1107/S0567740872006405
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C2 H3 F2 N O'
_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                 128.3(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.143(5)
_cell_length_b                   12.809(2)
_cell_length_c                   7.037(4)
_cell_volume                     363.8(7)
_cod_data_source_file            prev_ja301318a_2.cif
_cod_data_source_block           8
_cod_original_cell_volume        363.802
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2105330
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,-1/2-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 0.35894(122) 0.17780(37) 0.50523(80)
C2 C 0.21460(106) 0.10113(32) 0.29345(75)
N N -0.07514(106) 0.06122(34) 0.20490(76)
O O 0.36986(89) 0.08551(29) 0.21691(67)
F1 F 0.24012(111) 0.15598(32) 0.62387(67)
F2 F 0.68788(90) 0.16614(34) 0.66476(69)
H1 H 0.84500 0.07200 0.28100
H2 H 0.82000 0.02600 0.08000
H3 H 0.31900 0.25900 0.46000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 2782321
