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Information card for entry 7201756
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Coordinates | 7201756.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 7-Fluoroisatin Form III |
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Chemical name | 7-Fluoroisatin Form III |
Formula | C8 H4 F N O2 |
Calculated formula | C8 H4 F N O2 |
SMILES | C1(=O)C(=O)c2cccc(c2N1)F |
Title of publication | Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening |
Authors of publication | Mohamed, Sharmarke; Barnett, Sarah A.; Tocher, Derek A.; Price, Sarah L.; Shankland, Kenneth; Leech, Charlotte K. |
Journal of publication | CrystEngComm |
Year of publication | 2008 |
a | 7.1988 ± 0.0003 Å |
b | 12.7677 ± 0.0005 Å |
c | 14.9468 ± 0.0007 Å |
α | 90° |
β | 91.702 ± 0.003° |
γ | 90° |
Cell volume | 1373.19 ± 0.1 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.1265 |
Residual factor for significantly intense reflections | 0.0787 |
Weighted residual factors for significantly intense reflections | 0.1514 |
Weighted residual factors for all reflections included in the refinement | 0.1757 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
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/7201756.html
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Users of the data should acknowledge the original authors of the
structural data.