Information card for entry 4346093

Structure parameters

• Formula: C8 H24 Na2 O23 V2
• Calculated formula: C8 H24 Na2 O23 V2
• SMILES: [V]123(OC(=O)[C@H]([OH]1)[C@H]1[OH][V]4(OC1=O)(O[C@H]([C@@H](O3)C(=O)O2)C(=O)O4)(=O)[OH2])(=O)[OH2].[Na+].[Na+].O.O.O.O.O.O.O
• Title of publication: Crystal growth of four oxovanadium(IV) tartrates prepared via a mild two-step hydrothermal method: observation of spin-dimer behavior and second harmonic generation.
• Authors of publication: Cortese, Anthony J.; Wilkins, Branford; Smith, Mark D.; Yeon, Jeongho; Morrison, Gregory; Tran, T. Thao; Halasyamani, P. Shiv; zur Loye, Hans-Conrad
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 4011 - 4020
• a: 8.5931 ± 0.0005 Å
• b: 10.4332 ± 0.0006 Å
• c: 24.2289 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2172.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No