Information card for entry 1514845

Structure parameters

• Formula: C76 H162 Cu6 N12 O88.66 V30
• Calculated formula: C76 Cu6 N12 O88.5 V30
• Title of publication: Oxidation-driven self-assembly gives access to high-nuclearity molecular copper vanadium oxide clusters
• Authors of publication: Forster, Johannes; Rösner, Benedikt; Fink, Rainer H.; Nye, Leanne C.; Ivanovic-Burmazovic, Ivana; Kastner, Katharina; Tucher, Johannes; Streb, Carsten
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 418
• a: 20.411 ± 0.003 Å
• b: 20.411 ± 0.003 Å
• c: 40.34 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14554 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No