Information card for entry 4324579

Structure parameters

• Formula: C12.9 H12.16 O5 V
• Calculated formula: C12.902 H12.17 O5 V
• Title of publication: Breathing and Twisting: An Investigation of Framework Deformation and Guest Packing in Single Crystals of a Microporous Vanadium Benzenedicarboxylate
• Authors of publication: Xiqu Wang; Juergen Eckert; Lumei Liu; Allan J. Jacobson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 2028 - 2036
• a: 6.827 ± 0.003 Å
• b: 13.965 ± 0.006 Å
• c: 16.074 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.5 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1328
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No