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Information card for entry 7052199
Preview
Coordinates | 7052199.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H24 N6 O6 |
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Calculated formula | C14 H24 N6 O6 |
SMILES | C1(=O)N(C([O-])=C(C2=C([O-])N(C(=O)N(C2=O)C)C)C(=O)N1C)C.[NH3+]C.[NH3+]C |
Title of publication | Solid‒gas reactions between 1,3-dimethylbarbituric acid and amines. A structural and spectroscopic study |
Authors of publication | Braga, Dario; Cadoni, Marcella; Grepioni, Fabrizia; Maini, Lucia; van de Streek, Jacco |
Journal of publication | New Journal of Chemistry |
Year of publication | 2007 |
Journal volume | 31 |
Journal issue | 11 |
Pages of publication | 1935 |
a | 11.29 ± 0.005 Å |
b | 19.761 ± 0.006 Å |
c | 8.3 ± 0.003 Å |
α | 90° |
β | 95.17° |
γ | 90° |
Cell volume | 1844.2 ± 1.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1389 |
Residual factor for significantly intense reflections | 0.0583 |
Weighted residual factors for significantly intense reflections | 0.1588 |
Weighted residual factors for all reflections included in the refinement | 0.2106 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
Diffraction radiation wavelength | 0.71073 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/7052199.html
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