Benzofuran-fused phosphole: synthesis, electronic, and electroluminescence properties.
Chen, Hui; Delaunay, Wylliam; Li, Jing; Wang, Zuoyong; Bouit, Pierre-Antoine; Tondelier, Denis; Geffroy, Bernard; Mathey, François; Duan, Zheng; Réau, Régis; Hissler, Muriel; Organic letters 15 (2013) 330–333; doi:10.1021/ol303260d

data_1556136
_publ_section_title
;
 Benzofuran-fused phosphole: synthesis, electronic, and
 electroluminescence properties.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              330
_journal_page_last               333
_journal_paper_doi               10.1021/ol303260d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C22 H13 O2 P S'
_chemical_formula_sum            'C22 H13 O2 P S'
_chemical_formula_weight         372.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                117.831(4)
_cell_angle_beta                 117.735(4)
_cell_angle_gamma                91.969(5)
_cell_formula_units_Z            4
_cell_length_a                   13.099(1)
_cell_length_b                   13.122(2)
_cell_length_c                   13.604(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.96
_cell_volume                     1733.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27166
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0512P)^2^+0.5930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                6689
_reflns_number_total             7879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol303260d_si_001.cif
_cod_data_source_block           import
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1556136