Cross Dipole Stacking in the Crystal of Distyrylbenzene Derivative: The Approach toward High Solid-State Luminescence Efficiency
Zengqi Xie; Bing Yang; Feng Li; Gang Cheng; Linlin Liu; Guangdi Yang; Hai Xu; Ling Ye; Muddasir Hanif; Shiyong Liu; Dongge Ma; Yuguang Ma; Journal of the American Chemical Society 127 (2005) 14152–14153; doi:10.1021/ja054661d

data_4112019
_publ_contact_author_address
'10# Qianwei Road, Changchun, 130012, China P.R.'
_publ_contact_author_email       ygma@jlu.edu.cn
_publ_contact_author_fax         864315168480
_publ_contact_author_name        'Yuguang Ma'
_publ_contact_author_phone       864315168480
_publ_section_title
;
 Cross Dipole Stacking in the Crystal of Distyrylbenzene Derivative: The
 Approach toward High Solid-State Luminescence Efficiency
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14152
_journal_page_last               14153
_journal_paper_doi               10.1021/ja054661d
_journal_volume                  127
_journal_year                    2005
_chemical_compound_source        'synthesized by our group'
_chemical_formula_moiety         'C34 H26'
_chemical_formula_sum            'C34 H26'
_chemical_formula_weight         434.55
_chemical_melting_point          251
_chemical_name_common            Trans-DPDSB
_chemical_name_systematic        Trans,trans-2,5-Diphenyl-1,4-distyrylbenzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2200(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.479(4)
_cell_length_b                   8.2482(2)
_cell_length_c                   24.018(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2471.6(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_pressure         101300
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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    0.2332
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5341
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Higashi,
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
'vaporize solvent slowly (CHCl3 and CH3OH)'
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0308(12)
_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   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                1606
_reflns_number_total             5341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054661dsi20050713_070635.cif
_cod_data_source_block           trans
_cod_original_cell_volume        2471.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4112019