From amides to thioamides: understanding enhanced anion binding in acyclic receptors
Akhtar, Nasim; Lekanne Deprez, Siebe; Jayawardana, Senuri G.; Davis, Macallister; Fonseca Guerra, Célia; García-López, Víctor; RSC Advances 15 (2025) 46908–46913; doi:10.1039/D5RA08433D

data_7251360
_publ_section_title
;
 From amides to thioamides: understanding enhanced anion binding in
 acyclic receptors
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              46908
_journal_page_last               46913
_journal_paper_doi               10.1039/D5RA08433D
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C26 H22 F6 N2 O2'
_chemical_formula_sum            'C26 H22 F6 N2 O2'
_chemical_formula_weight         508.45
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-10-08 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.483(5)
_cell_angle_beta                 106.465(5)
_cell_angle_gamma                99.458(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5617(12)
_cell_length_b                   10.8330(13)
_cell_length_c                   11.9272(14)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.38
_cell_measurement_theta_min      2.41
_cell_volume                     1151.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            115043
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.517
_diffrn_reflns_theta_min         1.806
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_process_details   'SADABS (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         14688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.2194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9942
_reflns_number_total             14688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra08433d2.cif
_cod_data_source_block           mo_MDavis10_0m_a
_cod_database_code               7251360
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              435