Highly efficient pure organic near-ultraviolet (NUV) electro-fluorescent materials with high electron mobility and improved hole mobility.
Zhou, Huayi; Wang, Runze; Sun, Mizhen; Zhou, Yannan; Zhang, Li; Song, Jingru; Sun, Qikun; Zhang, Shi-Tong; Yang, Wenjun; Xue, Shanfeng; Chemical science 15 (2024) 18601–18607; doi:10.1039/d4sc05625f

data_1572824
_publ_section_title
;
 Highly efficient pure organic near-ultraviolet (NUV) electro-fluorescent
 materials with high electron mobility and improved hole mobility.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              18601
_journal_page_last               18607
_journal_paper_doi               10.1039/d4sc05625f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C58 H47 Cl3 N4'
_chemical_formula_weight         906.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-03 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                93.232(8)
_cell_angle_beta                 102.281(8)
_cell_angle_gamma                112.408(7)
_cell_formula_units_Z            2
_cell_length_a                   10.419(4)
_cell_length_b                   10.639(4)
_cell_length_c                   23.685(9)
_cell_measurement_reflns_used    1966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.15
_cell_volume                     2344.0(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.1818
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11692
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.095
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8154
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.1255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3279
_refine_ls_wR_factor_ref         0.3596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4278
_reflns_number_total             8154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05625f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1572823--1572824.cif.'
_cod_original_cell_volume        2344.1(17)
_cod_database_code               1572824
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              45534
_shelx_hkl_checksum              6545