Phenothiazine-Based TADF Emitters with Dual Conformations for Single-Molecule White OLEDs
Prabhu, Pavithra V.; Darshan, Vibhu; Divya, Indira S.; Banerjee, Moumita; Varughese, Sunil; Anoop, Anakuthil; Narayanan Unni, K. N.; Joseph, Joshy; Chemical Science  (2025) –; doi:10.1039/D5SC04370K

data_1576295
_publ_section_title
;
 Phenothiazine-Based TADF Emitters with Dual Conformations for
 Single-Molecule White OLEDs
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC04370K
_journal_year                    2025
_chemical_formula_moiety         'C37 H22 F3 N3 S [+ solvent] '
_chemical_formula_sum            'C37 H22 F3 N3 S'
_chemical_formula_weight         597.63
_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-2019/3
_audit_update_record
;
2025-06-11 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                93.883(16)
_cell_angle_beta                 92.472(13)
_cell_angle_gamma                94.445(13)
_cell_formula_units_Z            4
_cell_length_a                   9.785(5)
_cell_length_b                   14.948(8)
_cell_length_c                   21.550(12)
_cell_measurement_reflns_used    6981
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.85
_cell_volume                     3132(3)
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2403
_diffrn_reflns_av_unetI/netI     0.1191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48623
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.000
_diffrn_reflns_theta_max         20.000
_diffrn_reflns_theta_min         2.405
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_correction_T_min  0.5312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1774P)^2^+5.9236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2921
_refine_ls_wR_factor_ref         0.3413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3576
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04370k3.cif
_cod_data_source_block           NTPCF
_cod_database_code               1576295
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              96120
_shelx_fab_checksum              54307