Information card for entry 2020694

Structure parameters

• Chemical name: μ-Benzenesulfonato-bis{μ-5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine}dicopper(I) benzenesulfonate methanol monosolvate monohydrate
• Formula: C23 H30 Cu2 N6 O8 S6
• Calculated formula: C23 H30 Cu2 N6 O8 S6
• Title of publication: Ligand-forced dimerization of copper(I)‒olefin complexes bearing a 1,3,4-thiadiazole core
• Authors of publication: Ardan, Bohdan; Kinzhybalo, Vasyl; Slyvka, Yurii; Shyyka, Olga; Luk`yanov, Mykhaylo; Lis, Tadeusz; Mys`kiv, Marian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 36 - 46
• a: 14.944 ± 0.004 Å
• b: 16.587 ± 0.005 Å
• c: 14.658 ± 0.004 Å
• α: 90°
• β: 117.91 ± 0.03°
• γ: 90°
• Cell volume: 3210.7 ± 1.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes