Information card for entry 2212388

Structure parameters

• Common name: CB6 diamine diiodine decahydrate
• Chemical name: Cucurbit[6]uril p-phenylenediammonium diiodide decahydrate
• Formula: C42 H66 I2 N26 O22
• Calculated formula: C42 H66 I2 N26 O22
• SMILES: c1(ccc(cc1)[NH3+])[NH3+].[I-].C12C3N4C(=O)N1CN1C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C4)C4C%12N%12C(=O)N4CN3C(=O)N2CN2C(=O)N(CN3C(=O)N(CN4C(=O)N(CN%13C(=O)N(C%12)C%11C%10%13)C9C84)C7C63)C5C12.O.O.O.O.O.[I-].O.O.O.O.O
• Title of publication: Cucurbit[6]uril <i>p</i>-phenylenediammonium diiodide decahydrate inclusion complex
• Authors of publication: Huang, Wei-Hao; Zavalij, Peter Y.; Isaacs, Lyle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o1060 - o1062
• a: 11.854 ± 0.003 Å
• b: 15.46 ± 0.004 Å
• c: 15.279 ± 0.004 Å
• α: 90°
• β: 90.447 ± 0.004°
• γ: 90°
• Cell volume: 2800 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes