Information card for entry 4305585

Structure parameters

• Formula: C37 H68 K N13 Na O35 V4
• Calculated formula: C37 H46 K N13 Na O35 V4
• SMILES: C1[N]23CC(=O)O[V]43(=O)(O[V]356(OC(=O)C[N]6(CC(=O)O5)Cc5cc6O[V]78(OC(=O)C[N]8(Cc6cc5O3)CC(=O)O7)(=O)O[V]356([N](Cc7c(cc1c(O4)c7)O3)(CC(=O)O6)CC(=O)O5)=O)=O)OC(=O)C2.[K+].O.O.O.O.O.O.[Na+].OC.CO.NC(=[NH2+])N.[NH2+]=C(N)N.NC(=[NH2+])N.O
• Title of publication: Solid State and Aqueous Solution Characterization of Rectangular Tetranuclear VIV/V-p-Semiquinonate/Hydroquinonate Complexes Exhibiting a Proton Induced Electron Transfer
• Authors of publication: Chryssoula Drouza; Anastasios D. Keramidas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7211 - 7224
• a: 18.2254 ± 0.0006 Å
• b: 11.0201 ± 0.0004 Å
• c: 31.0071 ± 0.001 Å
• α: 90°
• β: 96.603 ± 0.003°
• γ: 90°
• Cell volume: 6186.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1834
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No