Information card for entry 1549251

Structure parameters

• Formula: C106 H96 Cl40 N24
• Calculated formula: C106 H96 Cl39.9792 N24
• Title of publication: Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage
• Authors of publication: McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew
• Journal of publication: Faraday Discussions
• Year of publication: 2018
• a: 24.3478 ± 0.0005 Å
• b: 24.3478 ± 0.0005 Å
• c: 24.3478 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14433.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 196
• Hermann-Mauguin space group symbol: F 2 3
• Hall space group symbol: F 2 2 3
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No