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Information card for entry 7125061
Preview
Coordinates | 7125061.cif |
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Original paper (by DOI) | HTML |
Common name | 5-fluorouracil, 2,2'-bpe |
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Chemical name | 5-fluoro-1H,3H-pyrimidine-2,4-dione, 1,2-bis(2-pyridyl)ethylene |
Formula | C20 H16 F2 N6 O4 |
Calculated formula | C20 H16 F2 N6 O4 |
Title of publication | Quantitative and regiocontrolled cross-photocycloaddition of the anticancer drug 5-fluorouracil achieved in a cocrystal. |
Authors of publication | Duncan, Andrew J. E.; Dudovitz, Roxanne L.; Dudovitz, Shawna J.; Stojaković, Jelena; Mariappan, S. V. Santhana; MacGillivray, Leonard R. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2016 |
Journal volume | 52 |
Journal issue | 89 |
Pages of publication | 13109 - 13111 |
a | 5.502 ± 0.002 Å |
b | 8.865 ± 0.003 Å |
c | 10.409 ± 0.005 Å |
α | 107.757 ± 0.005° |
β | 97.878 ± 0.005° |
γ | 93.199 ± 0.005° |
Cell volume | 476.4 ± 0.3 Å3 |
Cell temperature | 190 ± 2 K |
Ambient diffraction temperature | 190.15 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 | 0.0708 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.0982 |
Weighted residual factors for all reflections included in the refinement | 0.1109 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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