Investigating the impact of substitution on the optoelectronic properties of benzothiophenone S,S-dioxide
Youssef, Khaled; Allain, Magali; Cougnon, Charles; Levillain, Eric; Melville, Hayley; Sanguinet, Lionel; Gohier, Frédéric; New Journal of Chemistry 49 (2025) 15096–15104; doi:10.1039/D5NJ02518D

data_7063959
_publ_section_title
;
 Investigating the impact of substitution on the optoelectronic properties
 of benzothiophenone S,S-dioxide
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15096
_journal_page_last               15104
_journal_paper_doi               10.1039/D5NJ02518D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '2(C27 H17 Br2 N O3 S), C H Cl3'
_chemical_formula_sum            'C55 H35 Br4 Cl3 N2 O6 S2'
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_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
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_audit_creation_date             2023-10-17T09:17:49-00:00
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_audit_update_record
;
2024-06-24 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;
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_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
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_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
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_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00(10)
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_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_l_min       -31
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;
        CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
_exptl_crystal_F_000             2600
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_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.527
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_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0494
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_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+15.4576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0
_reflns_number_gt                4906
_reflns_number_total             5338
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7063959--7063960.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7063959
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              8377