Information card for entry 4512142

Structure parameters

• Formula: C22 H25.33 Cu N1.33 O5.33
• Calculated formula: C22.0033 H25.31 Cu N1.33 O5.33
• Title of publication: Study of Guest Molecules in Metal‒Organic Frameworks by Powder X-ray Diffraction: Analysis of Difference Envelope Density
• Authors of publication: Yakovenko, Andrey A.; Wei, Zhangwen; Wriedt, Mario; Li, Jian-Rong; Halder, Gregory J.; Zhou, Hong-Cai
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5397
• a: 18.304 ± 0.002 Å
• b: 18.304 ± 0.002 Å
• c: 22.502 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6529 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No