Spectroscopic and Structural Characterization of Two Polymorphs of 1,1,4,4-Tetraphenyl-1,3-butadiene
Girlando, Alberto; Ianelli, Sandra; Bilotti, Ivano; Brillante, Aldo; Della Valle, Raffaele G.; Venuti, Elisabetta; Campione, Marcello; Mora, Stefano; Silvestri, Leonardo; Spearman, Peter; Tavazzi, Silvia; Crystal Growth & Design 10 (2010) 2752–; doi:10.1021/cg100253k

data_4501701
_publ_section_title
;
 Spectroscopic and Structural Characterization of Two Polymorphs of
 1,1,4,4-Tetraphenyl-1,3-butadiene
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2752
_journal_paper_doi               10.1021/cg100253k
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C28 H22'
_chemical_formula_sum            'C28 H22'
_chemical_formula_weight         358.48
_chemical_melting_point          474
_chemical_name_common            beta-TPB
_chemical_name_systematic        1,1,4,4-tetraphenyl-1,3-butadiene
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.11(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.736(5)
_cell_length_b                   8.634(2)
_cell_length_c                   24.480(13)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.20
_cell_measurement_theta_min      16.37
_cell_volume                     2042.0(16)
_computing_cell_refinement       AED
_computing_data_collection       'AED Software (Belletti et al., 1993)'
_computing_data_reduction        AED
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97-S (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3957
_diffrn_reflns_theta_full        70.33
_diffrn_reflns_theta_max         70.33
_diffrn_reflns_theta_min         4.58
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                2098
_reflns_number_total             3860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg100253k_si_001.cif
_cod_data_source_block           betaTPB
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4501701