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#$Date: 2025-08-20 17:12:52 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/00/4100050.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_4100050
loop_
_publ_author_name
'Yamashita, Makoto'
'Yamamoto, Yohsuke'
'Akiba, Kin-ya'
'Hashizume, Daisuke'
'Iwasaki, Fujiko'
'Takagi, Nozomi'
'Nagase, Shigeru'
_publ_section_title
;
 Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron
 Compounds Bearing an Anthracene Skeleton -- Elucidation of Hypervalent
 Interaction Based on X-ray Analysis and DFT Calculation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4354
_journal_page_last               4371
_journal_paper_doi               10.1021/ja0438011
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.27
_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                90.000
_cell_angle_beta                 91.913(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.642(5)
_cell_length_b                   12.169(5)
_cell_length_c                   15.118(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1221.3(11)
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
C19 C 0.2523(2) 0.00332(13) 0.20159(11) 0.0455(4) Uani 1 1 d . . .
H1 H 0.2573 0.0046 0.1402 0.055 Uiso 1 1 calc R . .
C2 C 0.4029(2) -0.05192(13) 0.25039(12) 0.0464(4) Uani 1 1 d . . .
O1 O -0.0474(2) 0.10607(12) 0.10336(9) 0.0588(4) Uani 1 1 d . . .
C4 C 0.0945(2) 0.05658(13) 0.24243(11) 0.0452(4) Uani 1 1 d . . .
O2 O 0.5615(2) -0.09907(12) 0.11897(10) 0.0620(4) Uani 1 1 d . . .
C6 C 0.0880(3) 0.05692(15) 0.33700(12) 0.0517(4) Uani 1 1 d . . .
C7 C -0.0641(3) 0.11195(14) 0.19303(13) 0.0493(4) Uani 1 1 d . . .
C8 C 0.5669(3) -0.10655(14) 0.20870(14) 0.0527(4) Uani 1 1 d . . .
C9 C 0.3955(3) -0.05454(15) 0.34484(12) 0.0535(5) Uani 1 1 d . . .
C10 C 0.2388(3) 0.00045(16) 0.38502(13) 0.0582(5) Uani 1 1 d . . .
H2 H 0.2344 -0.0005 0.4464 0.070 Uiso 1 1 calc R . .
C11 C -0.2152(3) 0.16451(16) 0.23514(16) 0.0613(5) Uani 1 1 d . . .
H3 H -0.3177 0.1994 0.2025 0.074 Uiso 1 1 calc R . .
C12 C -0.2149(4) 0.16561(18) 0.32861(16) 0.0705(6) Uani 1 1 d . . .
H4 H -0.3167 0.2030 0.3568 0.085 Uiso 1 1 calc R . .
C13 C 0.5474(3) -0.11379(18) 0.39384(15) 0.0672(6) Uani 1 1 d . . .
H5 H 0.5429 -0.1176 0.4552 0.081 Uiso 1 1 calc R . .
C14 C -0.2070(3) 0.1510(2) 0.04956(16) 0.0740(6) Uani 1 1 d . . .
H6 H -0.3316 0.1166 0.0641 0.111 Uiso 1 1 calc R . .
H7 H -0.1809 0.1381 -0.0117 0.111 Uiso 1 1 calc R . .
H8 H -0.2159 0.2286 0.0600 0.111 Uiso 1 1 calc R . .
C15 C 0.7099(3) -0.16108(17) 0.25819(17) 0.0655(6) Uani 1 1 d . . .
H9 H 0.8155 -0.1962 0.2308 0.079 Uiso 1 1 calc R . .
C16 C 0.6973(4) -0.16424(19) 0.35160(18) 0.0749(7) Uani 1 1 d . . .
H10 H 0.7953 -0.2022 0.3847 0.090 Uiso 1 1 calc R . .
C17 C -0.0716(4) 0.11421(18) 0.37795(15) 0.0664(6) Uani 1 1 d . . .
H11 H -0.0766 0.1160 0.4393 0.080 Uiso 1 1 calc R . .
C18 C 0.7212(4) -0.1488(2) 0.07272(18) 0.0784(7) Uani 1 1 d . . .
H12 H 0.8476 -0.1187 0.0936 0.118 Uiso 1 1 calc R . .
H13 H 0.7031 -0.1347 0.0105 0.118 Uiso 1 1 calc R . .
H14 H 0.7206 -0.2267 0.0829 0.118 Uiso 1 1 calc R . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10944477
