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Information card for entry 1549448
Preview
Coordinates | 1549448.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C7 H6 N4 O2 |
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Calculated formula | C7 H6 N4 O2 |
SMILES | N1(C)C(=O)NC(=O)c2nccnc12 |
Title of publication | Study of the chelating capacity of nucleobase analogs with biological interest: XRD structural study and ab initio molecular orbital calculations on 1-methyl and 1,6,7-trimethyllumazine |
Authors of publication | Acuña-Cueva, Esther R.; Faure, René; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Peña-Ruiz, Tomás |
Journal of publication | Journal of Molecular Structure |
Year of publication | 2004 |
Journal volume | 697 |
Journal issue | 1-3 |
Pages of publication | 65 |
a | 4.82 ± 0.0002 Å |
b | 9.782 ± 0.0005 Å |
c | 15.323 ± 0.0009 Å |
α | 90° |
β | 93.407 ± 0.002° |
γ | 90° |
Cell volume | 721.19 ± 0.06 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.125 |
Residual factor for significantly intense reflections | 0.0756 |
Weighted residual factors for significantly intense reflections | 0.1831 |
Weighted residual factors for all reflections included in the refinement | 0.207 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.7107 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/1549448.html
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