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Information card for entry 7222086
Preview
Coordinates | 7222086.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H19.09 Br N2 O4 S2 |
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Calculated formula | C28 H19.094 Br N2 O4 S2 |
Title of publication | A single-crystal-to-single-crystal Diels‒Alder reaction with mixed topochemical and topotactic behaviour |
Authors of publication | Khorasani, S.; Botes, D. S.; Fernandes, M. A.; Levendis, D. C. |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 46 |
Pages of publication | 8933 |
a | 12.8561 ± 0.0004 Å |
b | 13.618 ± 0.0004 Å |
c | 14.6351 ± 0.0005 Å |
α | 90° |
β | 107.906 ± 0.001° |
γ | 90° |
Cell volume | 2438.12 ± 0.13 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0526 |
Residual factor for significantly intense reflections | 0.0333 |
Weighted residual factors for significantly intense reflections | 0.0756 |
Weighted residual factors for all reflections included in the refinement | 0.0836 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
173741 (current) | 2016-01-09 | cif/ Updating files of 7222085, 7222086, 7222087, 7222088, 7222089, 7222090, 7222091, 7222092, 7222093, 7222094, 7222095, 7222096, 7222097, 7222098, 7222099 Original log message: Adding full bibliography for 7222085--7222099.cif. |
7222086.cif |
155859 | 2015-09-11 | cif/ Adding structures of 7222085, 7222086, 7222087, 7222088, 7222089, 7222090, 7222091, 7222092, 7222093, 7222094, 7222095, 7222096, 7222097, 7222098, 7222099 via cif-deposit CGI script. |
7222086.cif |
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Users of the data should acknowledge the original authors of the
structural data.