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Information card for entry 1551069
Preview
Coordinates | 1551069.cif |
---|---|
Structure factors | 1551069.hkl |
Original IUCr paper | HTML |
Chemical name | 6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate monohydrate |
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Formula | C4 H11 N5 O6 S |
Calculated formula | C4 H11 N5 O6 S |
SMILES | S(=O)(=O)([O-])[O-].O=c1[nH]c([nH+]c(c1[NH3+])N)N.O |
Title of publication | 6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate monohydrate |
Authors of publication | Tapmeyer, Lukas; Prill, Dragica |
Journal of publication | IUCrData |
Year of publication | 2019 |
Journal volume | 4 |
Journal issue | 5 |
Pages of publication | x190689 |
a | 7.0128 ± 0.0007 Å |
b | 7.9882 ± 0.0008 Å |
c | 9.0732 ± 0.0009 Å |
α | 74.121 ± 0.004° |
β | 86.734 ± 0.004° |
γ | 79.29 ± 0.004° |
Cell volume | 480.36 ± 0.08 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0866 |
Residual factor for significantly intense reflections | 0.0797 |
Weighted residual factors for significantly intense reflections | 0.2624 |
Weighted residual factors for all reflections included in the refinement | 0.2812 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.399 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
215251 (current) | 2019-05-17 | cif/ hkl/ Adding structures of 1551069 via cif-deposit CGI script. |
1551069.cif 1551069.hkl |
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Users of the data should acknowledge the original authors of the
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