Molecular design and functional outcomes of RTP and TADF traits in isomers
Chen, Meiling; Chen, Yuzhuo; Zhang, Ting; Zhang, Hua; Xiao, Zhiwen; Su, Zhongzhen; Wu, Yunan; RSC Advances 14 (2024) 32221–32228; doi:10.1039/D4RA05807K

data_7249458
_publ_section_title
;
 Molecular design and functional outcomes of RTP and TADF traits in
 isomers
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              32221
_journal_page_last               32228
_journal_paper_doi               10.1039/D4RA05807K
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C33 H19 F3 N2 O2'
_chemical_formula_sum            'C33 H19 F3 N2 O2'
_chemical_formula_weight         532.50
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-05-04 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.018(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9594(3)
_cell_length_b                   7.8920(2)
_cell_length_c                   32.1717(9)
_cell_measurement_reflns_used    3471
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      73.0740
_cell_measurement_theta_min      4.4480
_cell_volume                     2525.18(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  Cu
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            8322
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.329
_diffrn_reflns_theta_min         4.446
_exptl_absorpt_coefficient_mu    0.860
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0840P)^2^+0.8478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3900
_reflns_number_total             4836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra05807k2.cif
_cod_data_source_block           18111207
_cod_original_cell_volume        2525.17(12)
_cod_database_code               7249458
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K),
 C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014)
;
_shelx_res_checksum              5667
_shelx_hkl_checksum              75101