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Information card for entry 2105694
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Coordinates | 2105694.cif |
---|---|
Original IUCr paper | HTML |
Formula | C7 H10 Cs N O2 |
---|---|
Calculated formula | C7 H10 Cs N O2 |
SMILES | [Cs+].[O-]c1nc(ccc1)C.CO |
Title of publication | Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures |
Authors of publication | Clegg, William; Tooke, Duncan M. |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 6 |
Pages of publication | 603 - 612 |
a | 10.764 ± 0.002 Å |
b | 12.106 ± 0.002 Å |
c | 7.1736 ± 0.0013 Å |
α | 90° |
β | 92.363 ± 0.003° |
γ | 90° |
Cell volume | 934 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0635 |
Residual factor for significantly intense reflections | 0.0395 |
Weighted residual factors for significantly intense reflections | 0.0868 |
Weighted residual factors for all reflections included in the refinement | 0.0971 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
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/2105694.html
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Users of the data should acknowledge the original authors of the
structural data.