Information card for entry 1573870

Structure parameters

• Formula: C7 H2.4 O6.2 V
• Calculated formula: C7 O5 V
• Title of publication: Exceeding flexpectations: a combined experimental and computational investigation of structural flexibility in 3-dimensional linker-based metal-organic frameworks.
• Authors of publication: Smoljan, Courtney S.; Formalik, Filip; Barsoum, Michael L.; Fahy, Kira M.; Gaidimas, Madeleine A.; Son, Florencia A.; Xie, Haomiao; Idrees, Karam B.; Farha, Omar K.; Snurr, Randall Q.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 4831 - 4841
• a: 16.342 ± 0.003 Å
• b: 6.8717 ± 0.0008 Å
• c: 10.284 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1154.9 ± 0.4 ų
• Cell temperature: 111 ± 2 K
• Ambient diffraction temperature: 111.15 K
• Number of distinct elements: 4
• Space group number: 74
• Hermann-Mauguin space group symbol: I m m a
• Hall space group symbol: -I 2b 2
• Residual factor for all reflections: 0.1523
• Residual factor for significantly intense reflections: 0.1448
• Weighted residual factors for significantly intense reflections: 0.3655
• Weighted residual factors for all reflections included in the refinement: 0.3719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.594
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No