Information card for entry 4305586

Structure parameters

• Formula: C34 H70 N6 Na4 O41.26 V4
• Calculated formula: C34 H52 N6 Na4 O41.176 V4
• SMILES: OC.O.O.OC.O.O.c1c2C[N]34[V]5(O[V]678(=O)Oc9cc%10C[N]%11%12[V](O[V]%13%14%15(Oc1c(cc2O5)C[N]%15(CC(O%14)=O)CC(O%13)=O)=O)(OC(=O)C%12)(Oc%10cc9C[N]8(CC(O7)=O)CC(O6)=O)(=O)OC(C%11)=O)(OC(=O)C4)(=O)OC(C3)=O.[Na+].[Na+].[Na+].[Na+].O.[NH4+].[NH4+].O.O.O.O.O.O.O.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: 12.288 ± 0.0004 Å
• b: 19.1695 ± 0.0006 Å
• c: 25.6802 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6049.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P n a a
• Hall space group symbol: -P 2ac 2bc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No