Information card for entry 2016603

Structure parameters

• Common name: 20-Desmethyl-β-carotene
• Chemical name: 20-nor-β,β-carotene
• Formula: C39 H54
• Calculated formula: C39 H54
• SMILES: CC(=C\C=C\C=C\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C
• Title of publication: Two polymorphs of 20-desmethyl-β-carotene
• Authors of publication: Helliwell, Madeleine; Liaaen-Jensen, Synnøve; Wilkinson, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o252 - o256
• a: 8.5717 ± 0.0013 Å
• b: 14.089 ± 0.002 Å
• c: 15.638 ± 0.002 Å
• α: 111.776 ± 0.002°
• β: 99.304 ± 0.003°
• γ: 99.084 ± 0.003°
• Cell volume: 1681.1 ± 0.4 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: 0.0863
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes