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Information card for entry 4117190
Preview
Coordinates | 4117190.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H11 Cl N2 O3 |
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Calculated formula | C9 H11 Cl N2 O3 |
SMILES | O=C(N)C(=O)[O-].[NH3+]Cc1ccc(Cl)cc1 |
Title of publication | The Oxamate Anion: A Flexible Building Block of Hydrogen-Bonded Architectures for Crystal Engineering |
Authors of publication | Christer B. Aakeröy; Deirdre P. Hughes; Mark Nieuwenhuyzen |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 1996 |
Journal volume | 118 |
Pages of publication | 10134 - 10140 |
a | 15.674 ± 0.001 Å |
b | 12.129 ± 0.001 Å |
c | 11.429 ± 0.002 Å |
α | 90° |
β | 92.82 ± 0.01° |
γ | 90° |
Cell volume | 2170.1 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0903 |
Residual factor for significantly intense reflections | 0.0471 |
Weighted residual factors for all reflections | 0.1171 |
Weighted residual factors for significantly intense reflections | 0.0972 |
Goodness-of-fit parameter for all reflections | 1.054 |
Goodness-of-fit parameter for significantly intense reflections | 1.119 |
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/4117190.html
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