Information card for entry 1504720

Structure parameters

• Common name: CBPh diamine diiodide
• Chemical name: CBPh diamine diiodide hydrate
• Formula: C52 H94 I2 N26 O28
• Calculated formula: C52 H64 I N26 O13
• SMILES: O1[C@H]2c3ccccc3[C@@H]1N1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N2[C@H]2N%13CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN(C%13=O)[C@@H]%122)[C@H]%11[C@H]%10%18)[C@H]9[C@H]8%17)[C@H]7[C@H]6%16)[C@H]5[C@H]4%15)[C@H]3[C@H]1%14.[NH3+]CCCCCCCCC[NH3+].[I-]
• Title of publication: Folding of long-chain alkanediammonium ions promoted by a cucurbituril derivative.
• Authors of publication: Huang, Wei-Hao; Zavalij, Peter Y.; Isaacs, Lyle
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2577 - 2580
• a: 27.6038 ± 0.0002 Å
• b: 27.6038 ± 0.0002 Å
• c: 27.6038 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21033.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.1835
• 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: Yes
• Has Fobs: No