Information card for entry 1549252

Structure parameters

• Formula: C107.33 H107.33 Cl33.97 N24
• Calculated formula: C107.323 H107.323 Cl33.9678 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: 17.1487 ± 0.0011 Å
• b: 18.3913 ± 0.0011 Å
• c: 24.7171 ± 0.0015 Å
• α: 73.378 ± 0.002°
• β: 72.98 ± 0.002°
• γ: 76.7 ± 0.002°
• Cell volume: 7050.9 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2284
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No