Information card for entry 7203834

Structure parameters

• Formula: C2 H12 F4 N2 O2 V
• Calculated formula: C2 H12 F4 N2 O2 V
• SMILES: [V](F)(F)(F)(F)(=O)[OH2].[NH3+]CC[NH3+]
• Title of publication: Polar ordering of polar octahedra in [C2N2H10][VOF4(H2O)]
• Authors of publication: Stephens, Nicholas F.; Buck, Manfred; Lightfoot, Philip
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2005
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 4298
• a: 6.584 ± 0.003 Å
• b: 5.827 ± 0.002 Å
• c: 9.948 ± 0.004 Å
• α: 90°
• β: 97.2312 ± 0.0016°
• γ: 90°
• Cell volume: 378.6 ± 0.3 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No