Information card for entry 2208430

Structure parameters

• Common name: Cis-anti-cis dicyclohexyl-18-crown-6 bis(thiacetazone) bis methanol clathrate
• Chemical name: 2,5,8,15,18,21-tricyclo[20.4.0.0^9,14^]hexacosane–bis(4- acetylaminobenzaldehyde thiosemicarbazone)–methanol (1/1/2)
• Formula: C42 H68 N8 O10 S2
• Calculated formula: C42 H68 N8 O10 S2
• SMILES: O1CCO[C@@H]2CCCC[C@@H]2OCCOCCO[C@@H]2[C@H](OCC1)CCCC2.CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N.CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N.CO.CO
• Title of publication: <i>cis</i>-<i>anti</i>-<i>cis</i>-Dicyclohexyl-18-crown-6–thiacetazone–methanol (1/2/2)
• Authors of publication: Fonari, Marina S.; Ganin, Eduard V.; Simonov, Yurii A.; Wen-Jwu Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o911 - o913
• a: 9.6712 ± 0.0018 Å
• b: 9.9236 ± 0.0018 Å
• c: 14.849 ± 0.004 Å
• α: 93.17 ± 0.03°
• β: 91.38 ± 0.02°
• γ: 118.649 ± 0.007°
• Cell volume: 1246.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes