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_7250172
_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 O6 S'
_chemical_formula_sum            'C32 H29 N O6 S'
_chemical_formula_weight         555.62
_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
_atom_sites_solution_primary     dual
_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                   8.1919(7)
_cell_length_b                   27.329(2)
_cell_length_c                   11.6130(9)
_cell_measurement_reflns_used    12013
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      0.28
_cell_measurement_theta_min      0.23
_cell_volume                     2599.9(4)
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34184
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.296
_diffrn_reflns_theta_min         2.813
_diffrn_source_current           3.57
_diffrn_source_power             0.2494716
_diffrn_source_voltage           69.88
_exptl_absorpt_coefficient_mu    0.986
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0537P)^2^+1.1110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2783
_reflns_number_total             2899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01383f2.cif
_cod_data_source_block           3_a
_cod_original_cell_volume        2599.8(4)
_cod_database_code               7250172
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.940
_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: H00A(0.5) H00B(0.5) C00M(0.5) H00H(0.5) H00L(0.5) H00M(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K)
3.c Idealised Me refined as rotating group:
 C00L(H00C,H00E,H00G), C00M(H00H,H00L,H00M), C00N(H00N,H00O,H00P)
;
_shelx_res_checksum              98169
_olex2_submission_special_instructions 'No special instructions were received'