A red thermally activated delayed fluorescence emitter employing dipyridophenazine with a gradient multi-inductive effect to improve radiation efficiency
Wang, Huiqin; Zhao, Bingjie; Ma, Peng; Li, Zhe; Wang, Xinyu; Zhao, Chenxi; Fan, Xiatao; Tao, Lilin; Duan, Chunbo; Zhang, Jing; Han, Chunmiao; Chen, Guanying; Xu, Hui; Journal of Materials Chemistry C 7 (2019) 7525–; doi:10.1039/C9TC02557J

data_7237894
_publ_section_title
;
 A red thermally activated delayed fluorescence emitter employing
 dipyridophenazine with a gradient multi-inductive effect to improve
 radiation efficiency
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7525
_journal_paper_doi               10.1039/C9TC02557J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C54 H36 N6'
_chemical_formula_sum            'C54 H36 N6'
_chemical_formula_weight         768.89
_chemical_name_common            oTPA-DPPZ
_chemical_name_systematic
4,4'-(dipyrido[3,2-a:2',3'-c]phenazine-11,12-diyl)bis(N,N-diphenylaniline)
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-02-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-18 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.337(4)
_cell_angle_beta                 101.200(4)
_cell_angle_gamma                107.491(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5479(6)
_cell_length_b                   12.0028(7)
_cell_length_c                   19.1221(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2430.2(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21443
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         3.854
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.017
_refine_ls_R_factor_all          0.3489
_refine_ls_R_factor_gt           0.2625
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6066
_refine_ls_wR_factor_ref         0.6488
_reflns_number_gt                4551
_reflns_number_total             11066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9tc02557j2.cif
_cod_data_source_block           123
_cod_database_code               7237894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R)
;
_olex2_submission_special_instructions 'No special instructions were received'