Conformation of Acyclic Derivatives of 1,1,4,4-Tetraphenyl-1,3-butadiene
Toda, F.; Tanaka, K.; Stein, Z.; Goldberg, I.; Acta Crystallographica Section C 52 (1996) 118–122; doi:10.1107/S0108270195011358

data_2004398
_publ_section_title
;
 Conformation of Acyclic Derivatives of
 1,1,4,4-Tetraphenyl-1,3-butadiene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              118
_journal_page_last               122
_journal_paper_doi               10.1107/S0108270195011358
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C32 H26 O4'
_chemical_formula_sum            'C32 H26 O4'
_chemical_formula_weight         474.55
_chemical_melting_point          437
_chemical_name_systematic
;
 dimethyl 2,3-bis(diphenylmethylene)-1,4-butanedicarboxylate
                               or
 2,3-di(methyl carboxylate)-1,1,4,4-tetraphenyl-1,3-butadiene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4510(10)
_cell_length_b                   9.4810(10)
_cell_length_c                   16.5770(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      11.09
_cell_measurement_theta_min      8.44
_cell_volume                     2525.8(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADINT, local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93, PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2120
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_obs          0.0497
_refine_ls_shift/esd_max         -0.032
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1000P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1551
_refine_ls_wR_factor_obs         0.1436
_reflns_number_observed          1661
_reflns_number_total             2057
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1141.cif
_cod_data_source_block           I
_cod_original_cell_volume        2525.8(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004398