Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2102771
Preview
Coordinates | 2102771.cif |
---|---|
Original IUCr paper | HTML |
Formula | C42 H54 Cl6 O4 |
---|---|
Calculated formula | C42 H54 Cl6 O4 |
SMILES | 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.ClC(Cl)Cl.ClC(Cl)Cl |
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 | 5.9588 ± 0.0008 Å |
b | 11.8583 ± 0.0016 Å |
c | 15.647 ± 0.002 Å |
α | 79.036 ± 0.002° |
β | 80.499 ± 0.003° |
γ | 82.506 ± 0.002° |
Cell volume | 1065 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.114 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.081 |
Weighted residual factors for all reflections included in the refinement | 0.0932 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.799 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2102771.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.