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Information card for entry 7103151
Preview
Coordinates | 7103151.cif |
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Original paper (by DOI) | HTML |
Common name | Diol-2HSA@280k-before-325nm-exposure |
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Formula | C42 H38 O6 |
Calculated formula | C42 H38 O6 |
SMILES | c1c(cccc1)C(c1ccccc1)(O)C#CC#CC(c1ccccc1)(c1ccccc1)O.O=C(O)/C=C/C=C/C.O=C(O)/C=C/C=C/C |
Title of publication | Competitive isomerization and dimerization in co-crystals of 1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol and sorbic acid: a new look at stereochemical requirements for [2+2] dimerization. |
Authors of publication | Zheng, Shao-Liang; Pham, Oanh; Vande Velde, Christophe M L; Gembicky, Milan; Coppens, Philip |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2008 |
Journal issue | 22 |
Pages of publication | 2538 - 2540 |
a | 8.6391 ± 0.0002 Å |
b | 9.7902 ± 0.0003 Å |
c | 11.4484 ± 0.0003 Å |
α | 89.882 ± 0.002° |
β | 110.116 ± 0.001° |
γ | 105.694 ± 0.003° |
Cell volume | 870.88 ± 0.04 Å3 |
Cell temperature | 280 ± 2 K |
Ambient diffraction temperature | 280 ± 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 | 0.058 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.0945 |
Weighted residual factors for all reflections included in the refinement | 0.1055 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7103151.html
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