Information card for entry 7115227

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: 32.427 ± 0.007 Å
• b: 6.1076 ± 0.0015 Å
• c: 23.254 ± 0.005 Å
• α: 90°
• β: 96.3 ± 0.03°
• γ: 90°
• Cell volume: 4577.7 ± 1.8 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No