Using fluorene to lock electronically active moieties in thermally activated delayed fluorescence emitters for high-performance non-doped organic light-emitting diodes with suppressed roll-off.
Wu, Lin; Wang, Kai; Wang, Cheng; Fan, Xiao-Chun; Shi, Yi-Zhong; Zhang, Xiang; Zhang, Shao-Li; Ye, Jun; Zheng, Cai-Jun; Li, Yan-Qing; Yu, Jia; Ou, Xue-Mei; Zhang, Xiao-Hong; Chemical science 12 (2020) 1495–1502; doi:10.1039/d0sc05631f

data_1559641
_publ_section_title
;
 Using fluorene to lock electronically active moieties in thermally
 activated delayed fluorescence emitters for high-performance non-doped
 organic light-emitting diodes with suppressed roll-off.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1495
_journal_page_last               1502
_journal_paper_doi               10.1039/d0sc05631f
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C51 H33 N O'
_chemical_formula_sum            'C51 H33 N O'
_chemical_formula_weight         675.78
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                118.0190(10)
_cell_angle_beta                 90.255(2)
_cell_angle_gamma                105.741(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0934(6)
_cell_length_b                   13.1272(7)
_cell_length_c                   13.4509(7)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.28
_cell_volume                     1792.40(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            103247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.280
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1181 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.9521. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0609P)^2^+0.5544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6382
_reflns_number_total             8277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05631f2.cif
_cod_data_source_block           b200707a_0m_a
_cod_depositor_comments
;Adding full bibliography for 1559640--1559641.cif.

 Adding full bibliography for 1559640--1559641.cif.
;
_cod_original_cell_volume        1792.39(16)
_cod_database_code               1559641
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C31(H31), C30(H30), C32(H32), C39(H39), C16(H16), C11(H11),
 C36(H36), C51(H51), C27(H27), C44(H44), C29(H29), C22(H22), C48(H48), C38(H38),
  C47(H47), C13(H13), C12(H12), C28(H28), C17(H17), C26(H26), C20(H20),
 C49(H49), C50(H50), C37(H37), C46(H46), C45(H45), C18(H18), C23(H23), C25(H25),
  C24(H24), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'