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Information card for entry 4000268
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Coordinates | 4000268.cif |
---|
Formula | C9 H12 N2 O4 |
---|---|
Calculated formula | C9 H12 N2 O4 |
SMILES | [nH+]1cc[nH]c1.[O-]C(=O)C1(CCC1)C(=O)O |
Journal of publication | Chemistry of Materials |
Year of publication | 2003 |
a | 14.932 ± 0.003 Å |
b | 8.976 ± 0.003 Å |
c | 10.1 ± 0.004 Å |
α | 90° |
β | 127.96 ± 0.03° |
γ | 90° |
Cell volume | 1067.3 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.047 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.1147 |
Weighted residual factors for all reflections included in the refinement | 0.1176 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.7093 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4000268.html
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Users of the data should acknowledge the original authors of the
structural data.