Information card for entry 2102772

Structure parameters

• Formula: C50 H62 N2 O4
• Calculated formula: C50 H62 N2 O4
• SMILES: c1cccnc1.c1cccnc1.CC(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@@H](CC1(C)C)O)C)C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)C
• Title of publication: Unravelling the chemical basis of the bathochromic shift in the lobster carapace; new crystal structures of unbound astaxanthin, canthaxanthin and zeaxanthin
• Authors of publication: Bartalucci, Giuditta; Coppin, Jennifer; Fisher, Stuart; Hall, Gillian; Helliwell, John R.; Helliwell, Madeleine; Liaaen-Jensen, Synnøve
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: 328 - 337
• a: 18.568 ± 0.004 Å
• b: 6.1926 ± 0.0013 Å
• c: 19.803 ± 0.004 Å
• α: 90°
• β: 107.746 ± 0.004°
• γ: 90°
• Cell volume: 2168.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes