Robust luminescent small molecules with aggregation-induced delayed fluorescence for efficient solution-processed OLEDs
Huang, Jian; Xu, Zeng; Cai, Zheyi; Guo, Jingjing; Guo, Jiali; Shen, Pingchuan; Wang, Zhiming; Zhao, Zujin; Ma, Dongge; Tang, Ben Zhong; Journal of Materials Chemistry C 7 (2019) 330–; doi:10.1039/C8TC04842H

data_7237529
_publ_section_title
;
 Robust luminescent small molecules with aggregation-induced delayed
 fluorescence for efficient solution-processed OLEDs
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              330
_journal_paper_doi               10.1039/C8TC04842H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C56 H43 N3 O4, 0.64(C H2 Cl2), 0.36(C H4 O)'
_chemical_formula_sum            'C57 H45.71 Cl1.29 N3 O4.36'
_chemical_formula_weight         888.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-21 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.414(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1750(6)
_cell_length_b                   18.3221(16)
_cell_length_c                   33.824(3)
_cell_measurement_reflns_used    4027
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      3.05
_cell_volume                     4445.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24697
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         3.050
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       needle
_exptl_crystal_F_000             1862
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.053
_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     604
_refine_ls_number_reflns         7776
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+2.3684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4317
_reflns_number_total             7776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc04842h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        4445.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237529
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              16642
_shelx_hkl_checksum              91974