Information card for entry 4126198

Structure parameters

• Common name: Keinan-93 (Ofer)
• Formula: C47 H74 Cl N32 O21
• Calculated formula: C47 H74 Cl N32 O21
• SMILES: [Cl-].O.O.O.O.O.O.O.O.O.N12C(=O)N3C4N5C(=O)N(C14)CN1C(=O)N4CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C5)C5N(C3)C(=O)N(C%125)CN3C(=O)N(C%10C%113)CN3C(=O)N(C8C93)CN3C(=O)N(C6C73)CN3C(=O)N(C1C43)C2.N(=N#N)CCNCCCCCCCNCCN=N#N
• Title of publication: Attractive Interactions between Heteroallenes and the Cucurbituril Portal.
• Authors of publication: Reany, Ofer; Li, Amanda; Yefet, Maayan; Gilson, Michael K.; Keinan, Ehud
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 24
• Pages of publication: 8138 - 8145
• a: 24.246 ± 0.005 Å
• b: 13.201 ± 0.003 Å
• c: 20.956 ± 0.004 Å
• α: 90°
• β: 110.86 ± 0.03°
• γ: 90°
• Cell volume: 6268 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2001
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.2561
• Weighted residual factors for all reflections included in the refinement: 0.2868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.397
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No