Information card for entry 7249496

Structure parameters

• Common name: Propylenecarbonate@UoC-9
• Formula: C103 H69 Ca5 F9 O36
• Calculated formula: C103 H69 Ca5 F9 O36
• Title of publication: Exploring the Host-Guest Interactions of Small Molecules in UoC 9(Ca)
• Authors of publication: Ruschewitz, Uwe; Sebastian, Sean; Dicke, Finn P.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 31.6786 ± 0.0008 Å
• b: 16.5991 ± 0.0005 Å
• c: 28.8107 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15149.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No