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_4118913
_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            'C24 H17 O P S'
_chemical_formula_weight         384.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                84.96(3)
_cell_angle_beta                 88.30(3)
_cell_angle_gamma                68.13(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7107(19)
_cell_length_b                   10.184(2)
_cell_length_c                   10.296(2)
_cell_measurement_temperature    295(2)
_cell_volume                     941.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9357
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.9312
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                2993
_reflns_number_total             4285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308273y_si_002.cif
_cod_data_source_block           d
_cod_original_cell_volume        941.2(3)
_cod_database_code               4118913