Information card for entry 4305432

Structure parameters

• Formula: C60 H48 B2 Cu F8 N12 O12
• Calculated formula: C60 H48 B2 Cu F8 N12 O12
• SMILES: [B](F)(F)(F)[F-].c1cn(=[O][Cu]([O]=n2ccc(cc2)c2ccn(=O)cc2)([O]=n2ccc(cc2)c2ccn(=O)cc2)([O]=n2ccc(cc2)c2ccn(cc2)=O)([O]=n2ccc(cc2)c2ccn(cc2)=O)[O]=n2ccc(cc2)c2ccn(=O)cc2)ccc1c1ccn(=O)cc1.[B](F)(F)(F)[F-]
• Title of publication: Multi-Dimensional Transition-Metal Coordination Polymers of 4,4'-Bipyridine-N,N'-dioxide: 1D Chains and 2D Sheets
• Authors of publication: Junhua Jia; Alexander J. Blake; Neil R. Champness; Peter Hubberstey; Claire Wilson; Martin Schröder
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8652 - 8664
• a: 8.8698 ± 0.001 Å
• b: 11.5176 ± 0.0013 Å
• c: 14.167 ± 0.002 Å
• α: 104.558 ± 0.002°
• β: 96.54 ± 0.002°
• γ: 99.413 ± 0.002°
• Cell volume: 1363.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No