Information card for entry 7052329

Structure parameters

• Formula: C12 H18 Cu N4 O8 S
• Calculated formula: C12 H18 Cu N4 O8 S
• Title of publication: Exploring conformationally flexible hydrogen-bond-functionalized ligand and counter anions in metal?organic frameworks of Cu(ii)
• Authors of publication: Krishna Kumar, D.; Das, Amitava; Dastidar, Parthasarathi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 1267
• a: 7.704 ± 0.004 Å
• b: 21.708 ± 0.011 Å
• c: 12.165 ± 0.005 Å
• α: 90°
• β: 122.77 ± 0.02°
• γ: 90°
• Cell volume: 1710.7 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No