Polymorphism of 2,5-Diphenyl-1,4-distyrylbenzene with Two cis Double Bonds: The Essential Role of Aromatic CH/π Hydrogen Bonds
Xie, Zengqi; Liu, Linlin; Yang, Bing; Yang, Guangdi; Ye, Ling; Li, Min; Ma, Yuguang; Crystal Growth & Design 5 (2005) 1959–; doi:10.1021/cg0502441

data_4505234
_publ_section_title
;
 Polymorphism of 2,5-Diphenyl-1,4-distyrylbenzene with Two cis Double
 Bonds:&#x2009; The Essential Role of Aromatic CH/\p Hydrogen Bonds
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1959
_journal_paper_doi               10.1021/cg0502441
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         C34H26
_chemical_formula_sum            'C34 H26'
_chemical_formula_weight         434.55
_chemical_name_common            Cis-DPDSB
_chemical_name_systematic        Cis,cis-2,5-Diphenyl-1,4-distyrylbenzene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.744(3)
_cell_angle_beta                 72.976(3)
_cell_angle_gamma                74.679(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5099(7)
_cell_length_b                   9.1405(11)
_cell_length_c                   10.2177(13)
_cell_measurement_temperature    293(2)
_cell_volume                     628.27(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2641
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.302
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.063(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                1857
_reflns_number_total             2641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0502441si20050601_110002.cif
_cod_data_source_block           cisbeta
_cod_original_cell_volume        628.27(12)
_cod_database_code               4505234