Information card for entry 1515170

Structure parameters

• Formula: C123 H195 Cl9 N12
• Calculated formula: C123 H195 Cl12.96 N12
• Title of publication: Alkylated organic cages: from porous crystals to neat liquids
• Authors of publication: Giri, Nicola; Davidson, Christine E.; Melaugh, Gavin; Del Pópolo, Mario G.; Jones, James T. A.; Hasell, Tom; Cooper, Andrew I.; Horton, Peter N.; Hursthouse, Michael B.; James, Stuart L.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 2153
• a: 19.2362 ± 0.0001 Å
• b: 19.2362 ± 0.0001 Å
• c: 19.2362 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7118 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No