#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/02/2000218.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_2000218
loop_
_publ_author_name
'Fitzgerald, L. J.'
'Gallucci, J. C.'
'Gerkin, R. E.'
'Rawal, V. H.'
_publ_section_title
;
 Structure of 4-dibenzofurancarboxaldehyde, C~13~H~8~O~2~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2134
_journal_page_last               2137
_journal_paper_doi               10.1107/S0108270191003384
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C13 H8 O2'
_chemical_formula_weight         196.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 95.690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5890(10)
_cell_length_b                   9.784(2)
_cell_length_c                   14.394(2)
_cell_volume                     923.4(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             408
_cod_data_source_file            st0505.cif
_cod_data_source_block           st0505a
_cod_original_sg_symbol_H-M      P121/n1
_cod_original_formula_sum        C13H8O2
_cod_database_code               2000218
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .7689(3) .1331(2) .97410(10)
O2 .7432(5) .3132(3) 1.1344(2)
C1 1.2468(5) .2268(4) .8909(2)
C2 1.3188(6) .3245(4) .9543(3)
C3 1.2079(6) .3615(4) 1.0271(3)
C4 1.0178(5) .3043(4) 1.0391(2)
C6 .6121(5) -.0481(4) .8735(2)
C7 .6364(6) -.1279(4) .7961(2)
C8 .8072(5) -.1154(4) .7470(2)
C9 .9591(6) -.0232(4) .7733(2)
C10 .9380(5) .0598(3) .8510(2)
C11 .7654(5) .0440(3) .8984(2)
C12 .9498(5) .2044(3) .9744(2)
C13 1.0599(5) .1643(3) .9011(2)
C14 .9089(7) .3499(4) 1.1180(3)
H1 1.329(4) .200(3) .839(2)
H2 1.454(5) .370(3) .951(2)
H3 1.258(5) .431(3) 1.071(2)
H6 .499(5) -.056(3) .908(2)
H7 .533(5) -.194(3) .778(2)
H8 .816(5) -.173(3) .691(2)
H9 1.075(5) -.011(3) .739(2)
H14 .980(6) .420(4) 1.161(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 126043
