Information card for entry 4025536

Structure parameters

• Common name: CB-diammonium complex
• Chemical name: CB-diammonium complex
• Formula: C96 H90 F27 N18 O40
• Calculated formula: C78 H76 N18 O21
• SMILES: C(=O)(O)COc1ccc(c2c1CN1C3(c4ccccc4)N(C2)C(=O)N2C3(N(C1=O)CN1C3N(C2)C(=O)N2C3N(C1=O)CN1C3N(C2)C(=O)N2C3N(C1=O)CN1C3(c4ccccc4)N(C2)C(=O)N2C3(N(C1=O)Cc1c(OCC(=O)O)ccc(c1C2)OCC(=O)O)c1ccccc1)c1ccccc1)OCC(=O)O.[NH3+]Cc1ccc(cc1)C[NH3+].O
• Title of publication: Acyclic Cucurbit[n]uril Congeners Are High Affinity Hosts
• Authors of publication: Da Ma; Peter Y. Zavalij; Lyle Isaacs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4786 - 4795
• a: 16.1139 ± 0.0008 Å
• b: 18.5996 ± 0.0009 Å
• c: 22.6067 ± 0.0011 Å
• α: 110.667 ± 0.0006°
• β: 93.2447 ± 0.0007°
• γ: 101.53 ± 0.0007°
• Cell volume: 6151.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1786
• 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: No