Tuning the optical properties of pyrimidine-thiophene derivatives via molecular engineering
Guo, Wenxiu; Ding, Huanda; Li, Aomei; Zhou, Shiyuan; Wang, Danfeng; Gu, Peiyang; Liu, Jie; Sun, Hua; Liu, Guangfeng; New Journal of Chemistry 49 (2025) 5362–5368; doi:10.1039/D5NJ00472A

data_7063689
_publ_section_title
;
 Tuning the optical properties of pyrimidine-thiophene derivatives via
 molecular engineering
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5362
_journal_page_last               5368
_journal_paper_doi               10.1039/D5NJ00472A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C64 H44 N2 S2, 1.6(C H2 Cl2)'
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_audit_update_record
;
2024-03-30 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       plate
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_refine_ls_R_factor_gt           0.0478
_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^)+(0.0489P)^2^+1.1271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4567
_reflns_number_total             4844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00472a2.cif
_cod_data_source_block           snstpe
_cod_depositor_comments
'Adding full bibliography for 7063689--7063691.cif.'
_cod_original_formula_sum        'C65.60 H47.20 Cl3.20 N2 S2'
_cod_database_code               7063689
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              63093
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