Information card for entry 4129113

Structure parameters

• Formula: C30.05 H17 Al2 N0.56 O10.56
• Calculated formula: C29.7427 H22.0663 Al2 N0.5809 O10.5809
• Title of publication: Coordinative Alignment in the Pores of MOFs for the Structural Determination of N-, S-, and P-Containing Organic Compounds Including Complex Chiral Molecules.
• Authors of publication: Pei, Xiaokun; Bürgi, Hans-Beat; Kapustin, Eugene A.; Liu, Yuzhong; Yaghi, Omar M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 47
• Pages of publication: 18862 - 18869
• a: 18.5778 ± 0.0006 Å
• b: 18.5778 ± 0.0006 Å
• c: 37.2977 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12872.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 94
• Hermann-Mauguin space group symbol: P 42 21 2
• Hall space group symbol: P 4n 2n
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No