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_1576297
_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         'C36 H23 N3 S [+ solvent]'
_chemical_formula_sum            'C36 H23 N3 S'
_chemical_formula_weight         529.63
_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                96.853(9)
_cell_angle_beta                 102.191(8)
_cell_angle_gamma                104.278(8)
_cell_formula_units_Z            4
_cell_length_a                   9.951(3)
_cell_length_b                   15.168(4)
_cell_length_c                   20.652(6)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.69
_cell_volume                     2904.0(14)
_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  0.1125
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.499
_diffrn_reflns_theta_max         23.499
_diffrn_reflns_theta_min         2.583
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.7119
_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            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8572
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1093
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+6.0814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6214
_reflns_number_total             8572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04370k3.cif
_cod_data_source_block           NTPH2
_cod_original_cell_volume        2903.9(14)
_cod_database_code               1576297
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              32349
_shelx_fab_checksum              19377