Information card for entry 1551328

Structure parameters

• Formula: C80 H119 Cl2 N12 O9.5
• Calculated formula: C79.75 H114 Cl1.75 N12 O9.5
• Title of publication: Trapping virtual pores by crystal retro-engineering
• Authors of publication: Marc A. Little; Michael E. Briggs; James T. A. Jones; Marc Schmidtmann; Tom Hasell; Samantha Y. Chong; Kim E. Jelfs; Linjiang Chen; Andrew I. Cooper
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 153 - 159
• a: 21.7305 ± 0.0017 Å
• b: 19.737 ± 0.0015 Å
• c: 22.9973 ± 0.0017 Å
• α: 90°
• β: 105.506 ± 0.002°
• γ: 90°
• Cell volume: 9504.4 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No