Information card for entry 7115226

Structure parameters

• Formula: C20 H30 Cu N4 O4 S2
• Calculated formula: C20 H30 Cu N4 O4 S2
• SMILES: [Cu]12([NH2]CCCN1S(=O)(=O)c1ccc(cc1)C)[NH2]CCCN2S(=O)(=O)c1ccc(cc1)C
• Title of publication: Control of copper(II) coordination geometry via supramolecular assembly of ligands in the solid state
• Authors of publication: White, David J.; Cronin, Leroy; Parsons, Simon; Robertson, Neil; Tasker, Peter A.; Bisson, Adrian P.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 12
• Pages of publication: 1107
• a: 15.019 ± 0.006 Å
• b: 24.783 ± 0.01 Å
• c: 12.873 ± 0.008 Å
• α: 90°
• β: 101.43 ± 0.04°
• γ: 90°
• Cell volume: 4697 ± 4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.1678
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No