Information card for entry 2016501

Structure parameters

• Common name: 13-<i>cis</i>-β,β-Carotene
• Chemical name: 13-<i>cis</i>-β,β-Carotene
• Formula: C40 H56
• Calculated formula: C40 H56
• SMILES: C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C=C\C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)C)C)C)C)C)(C)C
• Title of publication: 13-<i>cis</i>-β,β-Carotene and 15-<i>cis</i>-β,β-carotene
• Authors of publication: Bartalucci, Giuditta; Delroy, Charles; Fisher, Stuart; Helliwell, Madeleine; Liaaen-Jensen, Synnøve
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o128 - o131
• a: 8.076 ± 0.003 Å
• b: 15.482 ± 0.005 Å
• c: 15.636 ± 0.005 Å
• α: 60.751 ± 0.006°
• β: 84.929 ± 0.006°
• γ: 83.967 ± 0.006°
• Cell volume: 1694.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes