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Information card for entry 1518233
Preview
Coordinates | 1518233.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C47 H28 Cl2 F6 O2 |
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Calculated formula | C47 H28 Cl2 F6 O2 |
SMILES | ClCCl.FC(F)(F)C1(OC)C#CC(OC)(C(F)(F)F)C#CC(=C=C=C(C#CC(=C=C=C(C#C1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
Title of publication | Carbo-cyclohexadienes vs. carbo-benzenes: structure and conjugative properties |
Authors of publication | Rives, Arnaud; Baglai, Iaroslav; Barthes, Cécile; Maraval, Valérie; Saffon-Merceron, Nathalie; Saquet, Alix; Voitenko, Zoia; Volovenko, Yulian; Chauvin, Remi |
Journal of publication | Chem. Sci. |
Year of publication | 2015 |
Journal volume | 6 |
Journal issue | 2 |
Pages of publication | 1139 |
a | 12.5119 ± 0.0017 Å |
b | 12.6648 ± 0.0017 Å |
c | 14.9565 ± 0.0019 Å |
α | 70.805 ± 0.005° |
β | 66.621 ± 0.005° |
γ | 67.665 ± 0.005° |
Cell volume | 1967.5 ± 0.5 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1842 |
Residual factor for significantly intense reflections | 0.0672 |
Weighted residual factors for significantly intense reflections | 0.1536 |
Weighted residual factors for all reflections included in the refinement | 0.1983 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
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/1518233.html
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Users of the data should acknowledge the original authors of the
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