Information card for entry 7102990

Structure parameters

• Formula: C68 H108 Cu3 F30 N20 O6 V7
• Calculated formula: C68 H108 Cu3 F30 N20 O6 V7
• SMILES: c1c[n]([Cu]([O]=[V](F)(F)(F)F)([n]2ccccc2)([n]2ccccc2)([n]2ccccc2)[O]=[V](F)(F)(F)F)ccc1.C[NH3+].F[V](F)(F)(F)([F-])[F-].c1c[n](ccc1)[Cu]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([O]=[V](F)(F)(F)F)[O]=[V](F)(F)(F)F.c1c[n](ccc1)[Cu]([O]=[V](F)(F)(F)F)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[O]=[V](F)(F)(F)F.C[NH3+].C[NH3+].C[NH3+].C[NH3+].C[NH3+].C[NH3+].C[NH3+]
• Title of publication: A new hybrid framework based on a 'superoctahedral' [V7O6F30](14-) polyanion.
• Authors of publication: Mahenthirarajah, Thushitha; Lightfoot, Philip
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1401 - 1403
• a: 16.4943 ± 0.0014 Å
• b: 16.4943 ± 0.0014 Å
• c: 16.4943 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4487.5 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 222
• Hermann-Mauguin space group symbol: P n -3 n :2
• Hall space group symbol: -P 4a 2bc 3
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No