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Information card for entry 7206420
Preview
Coordinates | 7206420.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5,5-dichlorobarbituric acid |
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Formula | C4 H2 Cl2 N2 O3 |
Calculated formula | C4 H2 Cl2 N2 O3 |
SMILES | ClC1(Cl)C(=O)NC(=O)NC1=O |
Title of publication | Barbiturates with hydrogen-bonded layer and framework structures |
Authors of publication | Gelbrich, Thomas; Rossi, Denise; Häfele, Clemens A.; Griesser, Ulrich J. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 17 |
Pages of publication | 5502 |
a | 11.544 ± 0.0003 Å |
b | 11.5528 ± 0.0003 Å |
c | 20.0656 ± 0.0005 Å |
α | 90° |
β | 100.481 ± 0.003° |
γ | 90° |
Cell volume | 2631.41 ± 0.12 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0261 |
Residual factor for significantly intense reflections | 0.0235 |
Weighted residual factors for significantly intense reflections | 0.0567 |
Weighted residual factors for all reflections included in the refinement | 0.0572 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
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/7206420.html
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