Information card for entry 4126199

Structure parameters

• Common name: Keinan-92 (Ofer)
• Formula: C48 H86 Cl2 N32 O24
• Calculated formula: C48 H86 Cl2 N32 O24
• SMILES: N12CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8C9C7N7C(=O)N9CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(C7)C6C5%15)C4C3%14)C2C%13N(C1=O)CN1C(=O)N(C%11C%121)CN1C(=O)N(C9C%101)C8.C(CNCCCCCCCCNCCN=N#N)N=N#N.[Cl-].O.O.O.O.O.O.[Cl-].O.O.O.O.O.O
• 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: 12.707 ± 0.0003 Å
• b: 13.39 ± 0.0003 Å
• c: 20.362 ± 0.0004 Å
• α: 90°
• β: 103.126 ± 0.0014°
• γ: 90°
• Cell volume: 3374.01 ± 0.13 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: 0.0879
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No