Information card for entry 4125669

Structure parameters

• Chemical name: Na2[CB7@adm]3I5.57H2O
• Formula: C165 H311.5 I5 N87 Na2 O98.75
• Calculated formula: C165 H198 I4.953 N87 Na2 O90.532
• 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: 38.267 ± 0.003 Å
• b: 38.267 ± 0.003 Å
• c: 38.267 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 56037 ± 8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No