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Information card for entry 1551865
Preview
Coordinates | 1551865.cif |
---|---|
Structure factors | 1551865.hkl |
Original IUCr paper | HTML |
Chemical name | 6-Methyluracil |
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Formula | C5 H6 N2 O2 |
Calculated formula | C5 H6 N2 O2 |
SMILES | O=C1NC(=CC(=O)N1)C |
Title of publication | 6-Methyluracil: a redetermination of polymorph (II) |
Authors of publication | Portalone, Gustavo |
Journal of publication | IUCrData |
Year of publication | 2019 |
Journal volume | 4 |
Journal issue | 6 |
Pages of publication | x190861 |
a | 20.572 ± 0.003 Å |
b | 3.9052 ± 0.0005 Å |
c | 14.811 ± 0.003 Å |
α | 90° |
β | 110.95 ± 0.02° |
γ | 90° |
Cell volume | 1111.2 ± 0.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0582 |
Residual factor for significantly intense reflections | 0.0483 |
Weighted residual factors for significantly intense reflections | 0.1255 |
Weighted residual factors for all reflections included in the refinement | 0.1333 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.710689 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
216500 (current) | 2019-06-22 | cif/ hkl/ Adding structures of 1551865 via cif-deposit CGI script. |
1551865.cif 1551865.hkl |
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Users of the data should acknowledge the original authors of the
structural data.