Information card for entry 4115128

Structure parameters

• Formula: C82 H100 Cl2.39 N9 O14
• Calculated formula: C82 H100 Cl2.29 N9 O14
• Title of publication: Hydrogen Bonds Seal Single-Molecule Capsules
• Authors of publication: Jerry L. Atwood; Agnieszka Szumna
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10646 - 10647
• a: 13.171 ± 0.002 Å
• b: 20.108 ± 0.003 Å
• c: 15.371 ± 0.002 Å
• α: 90°
• β: 100.137 ± 0.003°
• γ: 90°
• Cell volume: 4007.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1799
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2594
• Weighted residual factors for all reflections included in the refinement: 0.3359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No