Information card for entry 1557599

Structure parameters

• Common name: BSA@ZIF-C
• Formula: C9 H10 N4 O3 Zn2
• Calculated formula: C9 H10 N4 O3 Zn2
• Title of publication: Can 3D electron diffraction provide accurate atomic structures of metal-organic frameworks?
• Authors of publication: Huang, Zhehao; Ge, Meng; Carraro, Francesco; Doonan, Christian; Falcaro, Paolo; Zou, Xiaodong
• Journal of publication: Faraday discussions
• Year of publication: 2021
• Journal volume: 225
• Pages of publication: 118 - 132
• a: 10.51 ± 0.002 Å
• b: 12.234 ± 0.002 Å
• c: 4.666 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 599.95 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.2246
• Residual factor for significantly intense reflections: 0.1559
• Weighted residual factors for significantly intense reflections: 0.3731
• Weighted residual factors for all reflections included in the refinement: 0.4535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No