Phosphole-based π-conjugated electroluminescent materials for OLEDs
Joly, Damien; Tondelier, Denis; Deborde, Valérie; Geffroy, Bernard; Hissler, Muriel; Réau, Régis; New Journal of Chemistry 34 (2010) 1603–; doi:10.1039/c0nj00122h

data_7053523
_publ_section_title
;
 Phosphole-based \p-conjugated electroluminescent materials for OLEDs
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1603
_journal_paper_doi               10.1039/c0nj00122h
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C44 H39 Au Cl P'
_chemical_formula_sum            'C44 H39 Au Cl P'
_chemical_formula_weight         831.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.022(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2536(9)
_cell_length_b                   25.600(3)
_cell_length_c                   13.7924(14)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      1.59
_cell_volume                     3934.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31372
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.875
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.3127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick,G.M.(2002).SADABS BrukerAXS Inc.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.284
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                6332
_reflns_number_total             8060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00122h.txt
_cod_data_source_block           presq
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7053523