Short-Axis Substitution Approach Selectively Optimizes Electrical Properties of Dibenzothiophene-Based Phosphine Oxide Hosts
Chunmiao Han; Zhensong Zhang; Hui Xu; Shouzhen Yue; Jing Li; Pingrui Yan; Zhaopeng Deng; Yi Zhao; Pengfei Yan; Shiyong Liu; Journal of the American Chemical Society 134 (2012) 19179–19188; doi:10.1021/ja308273y

data_4118914
_publ_section_title
;
 Short-Axis Substitution Approach Selectively Optimizes Electrical
 Properties of Dibenzothiophene-Based Phosphine Oxide Hosts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19179
_journal_page_last               19188
_journal_paper_doi               10.1021/ja308273y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C36 H26 O2 P2 S'
_chemical_formula_weight         584.57
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.299(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7080(5)
_cell_length_b                   12.1509(5)
_cell_length_c                   16.1933(5)
_cell_measurement_temperature    295(2)
_cell_volume                     2893.25(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12352
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.9366
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.4595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                4255
_reflns_number_total             5662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308273y_si_003.cif
_cod_data_source_block           d
_cod_original_cell_volume        2893.24(17)
_cod_database_code               4118914