Information card for entry 2010570

Structure parameters

• Common name: none
• Chemical name: 2,11,13,21,29,31-hexamethyl-5,16,24-triaza-8,19,27-triazoniaheptacyclo- [10.10.6.1^1,3^.1^5,8^.1^10,14^.1^16,19^.1^24,27^]tritriaconta- 1,3(29),6,8(30),10,12,14(31),17,19(32),21,25,27(33)-dodecene tribromide dihydrate
• Formula: C33 H43 Br3 N6 O2
• Calculated formula: C33 H43 Br3 N6 O2
• SMILES: O.c1n2Cc3c(c4Cn5cc[n+](c5)Cc5c(c(C[n+]1cc2)c(c(C[n+]1ccn(c1)Cc(c4C)c3C)c5C)C)C)C.[Br-].[Br-].O.[Br-]
• Title of publication: A new tribridged imidazolium cyclophane
• Authors of publication: Yuan, Yi; Zhou, Haibing; Jiang, Zhonlin; Yan, Jiaming; Xie, Rugang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: e34 - e35
• a: 9.855 ± 0.002 Å
• b: 17.306 ± 0.003 Å
• c: 10.607 ± 0.002 Å
• α: 90°
• β: 114.29 ± 0.01°
• γ: 90°
• Cell volume: 1648.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes