Information card for entry 4025390

Structure parameters

• Common name: K(H2O)2[(CB2)2Ph]4
• Chemical name: [K(C28H26N16O8)4(H2O)2](CF3COO).16CF3COOH.48H2O
• Formula: C146 H220 F51 K N64 O116
• Calculated formula: C112 H104 K N64 O34
• SMILES: c12ccccc1C1N3C(=O)N4CN5C(=[O][K]([OH2])([O]=C6NC7C8N(C(=O)N7)CN7C9C%10N(C7=O)C7c%11ccccc%11C(N%10C(=O)N9CN68)N6C8C9N(C(=O)N78)CN7C8C(NC7=O)NC(=O)N8CN9C6=O)([O]=C6NC7C8N(C(=O)N7)CN7C9C%10N(C7=O)C7c%11ccccc%11C(N%10C(=O)N9CN68)N6C8C9N(C(=O)N78)CN7C8C(NC7=O)NC(=O)N8CN9C6=O)([O]=C6NC7C8N(C(=O)N7)CN7C9C%10N(C7=O)C7c%11ccccc%11C(N%10C(=O)N9CN68)N6C8C9N(C(=O)N78)CN7C8C(NC7=O)NC(=O)N8CN9C6=O)[OH2])NC6C5N(C(=O)N6)CN5C4C3N(C5=O)C2N2C3C4N(C2=O)CN2C5C(NC2=O)NC(=O)N5CN4C(=O)N13
• Title of publication: Reasons Why Aldehydes Do Not Generally Participate in Cucurbit[n]uril Forming Reactions
• Authors of publication: Da Ma; Zuzana Gargulakova; Peter Y. Zavalij; Vladimir Sindelar; Lyle Isaacs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2934 - 2941
• a: 45.39 ± 0.005 Å
• b: 45.39 ± 0.005 Å
• c: 28.447 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 58608 ± 17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.197
• 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