Information card for entry 4511804

Structure parameters

• Formula: C10 H12 Ba3 O28 V2
• Calculated formula: C10 H12 Ba3 O28 V2
• SMILES: C1(=O)O[V]2(OC1=O)(OC(=O)C(=O)O[V]13(OC(=O)C(=O)O1)(OC(=O)C(=O)O3)=O)(=O)OC(=O)C(=O)O2.O.O.O.[Ba+2].[Ba+2].[Ba+2].O.O.O
• Title of publication: Observation of Multiple Crystal-to-Crystal Transitions in a New Reduced Vanadium Oxalate Hybrid Material, Ba3[(VO)2(C2O4)5(H2O)6]·(H2O)3, Prepared via a Mild, Two-Step Hydrothermal Method
• Authors of publication: Abeysinghe, Dileka; Smith, Mark D.; Yeon, Jeongho; Morrison, Gregory; zur Loye, Hans-Conrad
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4749
• a: 10.2354 ± 0.0019 Å
• b: 15.455 ± 0.003 Å
• c: 17.536 ± 0.003 Å
• α: 90°
• β: 98.718 ± 0.003°
• γ: 90°
• Cell volume: 2741.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No