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Information card for entry 7208337
Preview
Coordinates | 7208337.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H46 O2 P2 S2 |
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Calculated formula | C58 H46 O2 P2 S2 |
SMILES | c1(P(=S)(c2ccccc2)c2ccccc2)ccccc1[C@H]1[C@@H]([C@H](c2c(cccc2)P(=S)(c2ccccc2)c2ccccc2)[C@H]1C(=O)/C=C/c1ccccc1)C(=O)/C=C/c1ccccc1 |
Title of publication | Photochemical-mediated solid-state [2+2]-cycloaddition reactions of an unsymmetrical dibenzylidene acetone (monothiophos-dba) |
Authors of publication | Jarvis, A. G.; Sparkes, H. A.; Tallentire, S. E.; Hatcher, L. E.; Warren, M. R.; Raithby, P. R.; Allan, D. R.; Whitwood, A. C.; Cockett, M. C. R.; Duckett, S. B.; Clark, J. L.; Fairlamb, I. J. S. |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 17 |
Pages of publication | 5564 |
a | 11.9199 ± 0.0002 Å |
b | 14.3119 ± 0.0004 Å |
c | 13.7279 ± 0.0004 Å |
α | 90° |
β | 102.026 ± 0.002° |
γ | 90° |
Cell volume | 2290.53 ± 0.1 Å3 |
Cell temperature | 110 ± 0.1 K |
Ambient diffraction temperature | 110 ± 0.1 K |
Number of distinct elements | 5 |
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 | 0.0629 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.0991 |
Weighted residual factors for all reflections included in the refinement | 0.1077 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.7107 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/7208337.html
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Users of the data should acknowledge the original authors of the
structural data.