Engineering asymmetric D-π-A BODIPYs as high-performance photosensitizers for photodynamic therapy.
Zhai, Ziyu; Cai, Fangjian; Li, Pengfei; Qu, Chulin; Shen, Zhen; Chemical communications (Cambridge, England) 62 (2026) 2230–2233; doi:10.1039/d5cc04867b

data_7135531
_publ_section_title
;
 Engineering asymmetric D-&#x3c0;-A BODIPYs as high-performance
 photosensitizers for photodynamic therapy.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2230
_journal_page_last               2233
_journal_paper_doi               10.1039/d5cc04867b
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C33 H23 B F5 I N2 S, C H Cl3'
_chemical_formula_sum            'C34 H24 B Cl3 F5 I N2 S'
_chemical_formula_weight         831.67
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-07 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                104.4140(10)
_cell_angle_beta                 91.7010(10)
_cell_angle_gamma                102.9530(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4467(4)
_cell_length_b                   13.6728(5)
_cell_length_c                   13.7889(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.922
_cell_measurement_theta_min      4.533
_cell_volume                     1674.15(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20666
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.974
_diffrn_reflns_theta_min         2.891
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.206
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.6914.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+2.7413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5243
_reflns_number_total             5980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04867b2.cif
_cod_data_source_block           1111_CCDC1
_cod_database_code               7135531
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.478
_shelx_estimated_absorpt_t_min   0.432
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F4 \\sim F018 \\sim F3 \\sim F014 \\sim F18 \\sim F010: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F3)=Sof(F4)=Sof(F18)=1-FVAR(1)
 Sof(F010)=Sof(F014)=Sof(F018)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C017(H017)
4.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C011(H011),
 C016(H016), C019(H019)
4.c Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C012(H01A,H01B,H01C), C01A(H01D,H01E,H01F)
;
_shelx_res_checksum              25209
_olex2_submission_special_instructions 'No special instructions were received'