Information card for entry 2007445

Structure parameters

• Common name: Tetraundecylpentacyclooctacosadodecaeneoctol
• 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 -4,6,10,12,16,18,22,24-octol
• Formula: C80 H136 O12
• Calculated formula: C80 H136 O12
• SMILES: c12C(c3c(cc(c(C(c4c(cc(c(C(c5c(cc(c(C(c(c(cc1O)O)c2)CCCCCCCCCCC)c5)O)O)CCCCCCCCCCC)c4)O)O)CCCCCCCCCCC)c3)O)O)CCCCCCCCCCC.OCC.OCC.OCC.OCC
• 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: 12.533 ± 0.003 Å
• b: 12.649 ± 0.003 Å
• c: 25.319 ± 0.005 Å
• α: 84.79 ± 0.03°
• β: 80.74 ± 0.03°
• γ: 83.84 ± 0.03°
• Cell volume: 3927.6 ± 1.6 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: 0.144
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections: 0.196
• Weighted residual factors for significantly intense reflections: 0.175
• Goodness-of-fit parameter for all reflections: 0.783
• Goodness-of-fit parameter for significantly intense reflections: 1.157
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No