Hybrid azine–oxamic acid molecular design: synthesis, structure, and supramolecular implications
Borth, Ketlyn Wolfart; Leal, Letícia dos Santos; Teixeira, Verônica de Carvalho; da Rocha, Grazielli; Simões, Tatiana Renata Gomes; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ04656D

data_7064340
_publ_section_title
;
 Hybrid azine--oxamic acid molecular design: synthesis, structure, and
 supramolecular implications
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7619
_journal_page_last               7634
_journal_paper_doi               10.1039/D5NJ04656D
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C18 H14 N4 O6, 4(C2 H6 O S)'
_chemical_formula_structural     (C18H14N4O6)(C2H6OS4)
_chemical_formula_sum            'C26 H38 N4 O10 S4'
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_space_group_name_Hall           '-P 2ybc'
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_audit_update_record
;
2025-08-08 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Mercury (Cambridge Crystallographic Data Centre, 2019)'
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'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick 2015a)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73279
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_source                   'fine-focus sealed tube'
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;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.152
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0516P)^2^+0.9103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3106
_reflns_number_total             3183
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7064339--7064340.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064340
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.188
_shelx_estimated_absorpt_t_max   0.646
_shelx_res_checksum              27587