Information card for entry 4125666

Structure parameters

• Common name: CB8 Diadamantane 2,6-diammonium
• Chemical name: CB8 Diadamantane 2,6-diammonium iodide chloride hydrate
• Formula: C62 H111 Cl0.5 I1.5 N34 O35.5
• Calculated formula: C62 H72 Cl0.5 I1.5 N34 O21.64
• Title of publication: Unraveling the Structure-Affinity Relationship between Cucurbit[n]urils (n = 7, 8) and Cationic Diamondoids.
• Authors of publication: Sigwalt, David; Šekutor, Marina; Cao, Liping; Zavalij, Peter Y.; Hostaš, Jiří; Ajani, Haresh; Hobza, Pavel; Mlinarić-Majerski, Kata; Glaser, Robert; Isaacs, Lyle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3249 - 3258
• a: 26.455 ± 0.003 Å
• b: 25.742 ± 0.003 Å
• c: 13.1609 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8962.6 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No