<i>rac</i>- and <i>meso</i>-3,3'-Bis(3,5-dimethylphenyl)-3<i>H</i>,3'<i>H</i>-2,2'-biindenylidene-1,1'(2<i>H</i>,2'<i>H</i>)-dione
Ohba, Shigeru; Yamamoto, Yohei; Tanaka, Koichi; Acta Crystallographica Section C 59 (2003) o370–o372; doi:10.1107/S0108270103010308

data_2013500
_publ_section_title
;<i>rac</i>- and
 <i>meso</i>-3,3'-Bis(3,5-dimethylphenyl)-3<i>H</i>,3'<i>H</i>-2,2'-biindenylidene-1,1'(2<i>H</i>,2'<i>H</i>)-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o370
_journal_page_last               o372
_journal_paper_doi               10.1107/S0108270103010308
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C34 H28 O2'
_chemical_formula_moiety         'C34 H28 O2'
_chemical_formula_sum            'C34 H28 O2'
_chemical_formula_weight         468.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.802(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.230(2)
_cell_length_b                   8.0506(10)
_cell_length_c                   8.4461(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      10.1
_cell_volume                     1292.2(3)
_computing_cell_refinement
' WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_collection
' WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3542
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2969
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0887P)^2^+0.4121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                1870
_reflns_number_total             2969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1639.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2013500
_cod_database_fobs_code          2013500