Information card for entry 1515763

Structure parameters

• Formula: C62 H98 O11 V2
• Calculated formula: C62 H98 O11 V2
• SMILES: CC[OH][V]123(Oc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)Oc1c([O]2[V]24(O3c3cc(cc(c3O2)C(C)(C)C)C(C)(C)C)([OH]CC)Oc2c([O]4)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C.CCO
• Title of publication: Low-valent vanadium catecholate clusters
• Authors of publication: Scales, Emma; Sorace, Lorenzo; Dei, Andrea; Caneschi, Andrea; Muryn, Christopher A.; Collison, David; McInnes, Eric J. L.
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 221
• a: 11.2421 ± 0.0008 Å
• b: 14.0373 ± 0.001 Å
• c: 21.6847 ± 0.0016 Å
• α: 105.957 ± 0.001°
• β: 93.77 ± 0.001°
• γ: 95.885 ± 0.001°
• Cell volume: 3257 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7848 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No