Bisindolylmaleimides as Red Electroluminescence Materials
Chiu, Ching-Wen; Chow, Tahsin J.; Chuen, Chang-Hao; Lin, Hsiu-Mei; Tao, Yu-Tai; Chemistry of Materials 15 (2003) 4527–4532; doi:10.1021/cm0303890

data_4000324
_publ_section_title
;
 Bisindolylmaleimides as Red Electroluminescence Materials
;
_journal_coden_ASTM              CMATEX
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4527
_journal_page_last               4532
_journal_paper_doi               10.1021/cm0303890
_journal_volume                  15
_journal_year                    2003
_chemical_formula_moiety         'C25 H23 N3 O2'
_chemical_formula_sum            'C25 H23 N3 O2'
_chemical_formula_weight         397.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                82.65(3)
_cell_angle_beta                 88.36(3)
_cell_angle_gamma                74.72(2)
_cell_formula_units_Z            2
_cell_length_a                   8.344(3)
_cell_length_b                   10.043(3)
_cell_length_c                   12.731(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1020.7(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.068785
_diffrn_orient_matrix_UB_12      0.09586
_diffrn_orient_matrix_UB_13      0.008525
_diffrn_orient_matrix_UB_21      0.045536
_diffrn_orient_matrix_UB_22      -0.009661
_diffrn_orient_matrix_UB_23      0.073198
_diffrn_orient_matrix_UB_31      0.092908
_diffrn_orient_matrix_UB_32      0.039239
_diffrn_orient_matrix_UB_33      -0.029011
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3850
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.7194
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+0.2902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                2006
_reflns_number_total             3579
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000324
_exptl_absorpt_factor_mur        0.042
_exptl_absorpt_correction_t_ave  0.8087
_diffrn_standards_decay_corr_max 1.131
_diffrn_standards_decay_corr_min 0.951