Information card for entry 7116072

Structure parameters

• Formula: C88 H113.08 Cl0.2 O8.44 S8
• Calculated formula: C88 H114 Cl0.2 O8.44 S8
• Title of publication: Diffusion of vaporous guests into a seemingly non-porous organic crystal
• Authors of publication: Simon A. Herbert; Agnieszka Janiak; Praveen K. Thallapally; Jerry L. Atwood; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15509
• a: 19.3652 ± 0.0019 Å
• b: 19.3652 ± 0.0019 Å
• c: 12.1189 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4544.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No