Information card for entry 7209204

Structure parameters

• Common name: CB6formI
• Formula: C90 H92 Cl3 N60 O58
• Calculated formula: C90 H92 Cl3 N60 O58
• Title of publication: Identification of solid-state forms of cucurbit[6]uril for carbon dioxide capture
• Authors of publication: Tian, Jian; Liu, Jian; Liu, Jun; Thallapally, Praveen K.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1528
• a: 19.704 ± 0.0009 Å
• b: 38.121 ± 0.0018 Å
• c: 23.7705 ± 0.001 Å
• α: 90°
• β: 110.449 ± 0.002°
• γ: 90°
• Cell volume: 16729.7 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.2971
• Weighted residual factors for all reflections included in the refinement: 0.3076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No