Information card for entry 4330906

Structure parameters

• Formula: C44 H48 N8 O22 V6
• Calculated formula: C44 H48 N8 O22 V6
• SMILES: c12ccccc2C2=[N]3[N](=C(C)O[V]3(O1)(OCC)=O)[V]1([N]3[N]4[V]5(Oc6ccccc6C=4O1)(OC=3C)([O]([V]13([N]4[N]([V]6([N]7=C(C)O[V]8([N]7=C(c7c(cccc7)O8)O6)(OCC)=O)(OC=4c4c(O1)cccc4)=O)=C(O3)C)([O]5CC)=O)CC)=O)(O2)=O
• Title of publication: A Hexanuclear Mixed-Valence Oxovanadium(IV,V) Complex as a Highly Efficient Alkane Oxidation Catalyst
• Authors of publication: Manas Sutradhar; Marina V. Kirillova; M. Fátima C. Guedes da Silva; Luísa M. D. R. S. Martins; Armando J. L. Pombeiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11229 - 11231
• a: 8.1285 ± 0.0014 Å
• b: 10.733 ± 0.002 Å
• c: 16.031 ± 0.003 Å
• α: 94.249 ± 0.005°
• β: 100.947 ± 0.007°
• γ: 104.481 ± 0.007°
• Cell volume: 1318.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2398
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No