Information card for entry 7242550

Structure parameters

• Formula: C36 H57 Cl3 N4 S2
• Calculated formula: C36 H57 Cl3 N4 S2
• SMILES: c12c(cc(cc1c1cc(cc(c1[nH]2)NC(=S)CCC)Cl)Cl)NC(=S)CCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Transmembrane anion transport promoted by thioamides
• Authors of publication: Pomorski, Robert; García-Valverde, María; Quesada, Roberto; Chmielewski, Michał J.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 12249 - 12253
• a: 12.06169 ± 0.00012 Å
• b: 15.09891 ± 0.00015 Å
• c: 21.2481 ± 0.0002 Å
• α: 90°
• β: 99.4856 ± 0.001°
• γ: 90°
• Cell volume: 3816.76 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No