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Information card for entry 2022052
Preview
Coordinates | 2022052.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6 H6 N12 O12 |
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Calculated formula | C6 H6 N12 O12 |
SMILES | O=N(=O)N1[C@H]2N(N(=O)=O)C3N(N(=O)=O)[C@H]2N(N(=O)=O)[C@H]2N(N(=O)=O)C3N(N(=O)=O)[C@@H]12 |
Title of publication | TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data |
Authors of publication | Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria |
Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 3 |
a | 8.789 ± 0.001 Å |
b | 12.474 ± 0.001 Å |
c | 13.279 ± 0.001 Å |
α | 90° |
β | 106.578 ± 0.001° |
γ | 90° |
Cell volume | 1395.3 ± 0.2 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0206 |
Residual factor for significantly intense reflections | 0.0203 |
Weighted residual factors for significantly intense reflections | 0.0506 |
Weighted residual factors for all reflections included in the refinement | 0.0509 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0718 |
Diffraction radiation wavelength | 0.503 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2022052.html
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Users of the data should acknowledge the original authors of the
structural data.