Modulation of fluorescence in novel A–D–A type phenothiazine derivatives via oxidation
Lin, Mengdi; Zhang, Shilong; Liang, Xuefeng; Shan, Zhenhua; Yang, Wenqian; Xie, Haijiao; RSC Advances 15 (2025) 8851–8854; doi:10.1039/D5RA01383F

data_7250171
_publ_section_title
;
 Modulation of fluorescence in novel A--D--A type phenothiazine
 derivatives via oxidation
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              8851
_journal_page_last               8854
_journal_paper_doi               10.1039/D5RA01383F
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C32 H29 N O4 S'
_chemical_formula_sum            'C32 H29 N O4 S'
_chemical_formula_weight         523.62
_chemical_name_systematic        JNU-S
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-24 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6238(4)
_cell_length_b                   25.2734(12)
_cell_length_c                   10.8726(5)
_cell_measurement_reflns_used    25515
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3.4
_cell_volume                     2644.5(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20401
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.340
_diffrn_reflns_theta_min         3.850
_exptl_absorpt_coefficient_mu    0.911
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.9738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2689
_reflns_number_total             2964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01383f2.cif
_cod_data_source_block           b24121309b0033_0m_pl
_cod_database_code               7250171
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H01A(0.5) H01B(0.5) H02B(0.5) H02C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B)
3.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C015(H015), C016(H016), C01C(H01C), C01I(H01I)
3.c Idealised Me refined as rotating group:
 C01N(H01D,H01E,H01F), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F)
;
_shelx_res_checksum              52809
_olex2_submission_special_instructions 'No special instructions were received'