Information card for entry 2007446

Structure parameters

• Common name: Tetraundecylpentacyclooctacosadodecaenedodecol
• Chemical name: 2,8,14,20-Tetraundecylpentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^] octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene- 4,5,6,10,11,12,16,17,18,22,23,24-dodecol
• Formula: C77 H129 O15.5
• Calculated formula: C77 H123 O15.5
• SMILES: CCCCCCCCCCCC1c2cc(c(c(c2O)O)O)C(CCCCCCCCCCC)c2cc(c(c(c2O)O)O)C(c2cc(C(c3cc1c(O)c(c3O)O)CCCCCCCCCCC)c(O)c(c2O)O)CCCCCCCCCCC.CCO.CCO.CCO.O
• Title of publication: Tetraundecylpentacyclooctacosadodecaenoctol Tetraethanol Solvate, (I), and Tetraundecylpentacyclooctacosadodecaenedodecol Hydrate 2.5-Ethanol Solvate, (II)
• Authors of publication: Hibbs, David E.; Hursthouse, Michael B.; Malik, K. M. Abdul; Adams, Harry; Stirling, Charles J. M.; Davis, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 987 - 992
• a: 11.9971 ± 0.0014 Å
• b: 12.7 ± 0.002 Å
• c: 25.742 ± 0.004 Å
• α: 80.06 ± 0.02°
• β: 84.22 ± 0.02°
• γ: 82.372 ± 0.009°
• Cell volume: 3816.9 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for all reflections: 0.241
• Weighted residual factors for significantly intense reflections: 0.223
• Goodness-of-fit parameter for all reflections: 0.882
• Goodness-of-fit parameter for significantly intense reflections: 1.339
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No