1-Diphenylmethylene-4-(triphenylmethyl)cyclohexa-2,5-diene Benzene Solvate
Bochkarev, L. N.; Molosnova, N. E.; Zakharov, L. N.; Fukin, G. K.; Yanovsky, A. I.; Struchkov, Y. T.; Acta Crystallographica Section C 51 (1995) 489–491; doi:10.1107/S0108270194009005

data_2003256
_publ_section_title
;
 1-Diphenylmethylene-4-(triphenylmethyl)cyclohexa-2,5-diene Benzene
 Solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              489
_journal_page_last               491
_journal_paper_doi               10.1107/S0108270194009005
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C38 H30 , C6 H6'
_chemical_formula_sum            'C44 H36'
_chemical_formula_weight         564.73
_chemical_melting_point          415(2)
_chemical_name_systematic
;
1-diphenylmethylene-4-triphenylmethyl-cyclohexa-2,5-diene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                62.42(2)
_cell_angle_beta                 87.01(2)
_cell_angle_gamma                85.63(2)
_cell_formula_units_Z            2
_cell_length_a                   10.555(3)
_cell_length_b                   12.680(3)
_cell_length_c                   13.675(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     1617.2(8)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5197
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   0.988
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      0.988
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_obs          0.0525
_refine_ls_shift/esd_max         -0.199
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0976P)^2^ + 0.4246P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1790
_refine_ls_wR_factor_obs         0.1291
_reflns_number_observed          3251
_reflns_number_total             4882
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1119.cif
_cod_data_source_block           gexph
_cod_database_code               2003256