Information card for entry 4305583

Structure parameters

• Formula: C37 H66 N13 Na O34 V4
• Calculated formula: C37 H52 N13 Na O34 V4
• SMILES: C1[N]23CC(=O)O[V]43(=O)(OC(=O)C2)O[V]235(=O)[N](CC(=O)O5)(CC(=O)O2)Cc2c(O3)cc3C[N]56CC(=O)O[V]5(=O)(Oc3c2)(OC(=O)C6)O[V]235(=O)[N](Cc6c(cc1c(O4)c6)O2)(CC(=O)O3)CC(=O)O5.C(C)O.NC(=[NH2+])N.O.O.[Na+].O.O.O.O.O.C(=[NH2+])(N)N.C(=[NH2+])(N)N
• 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: 19.3035 ± 0.0011 Å
• b: 10.9657 ± 0.0005 Å
• c: 28.3894 ± 0.0015 Å
• α: 90°
• β: 101.404 ± 0.005°
• γ: 90°
• Cell volume: 5890.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.092
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No