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Information card for entry 1559092
Preview
Coordinates | 1559092.cif |
---|---|
Structure factors | 1559092.hkl |
Original IUCr paper | HTML |
Chemical name | 2,6-Diamino-4-chloropyrimidine‒succinic acid (2/1) |
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Formula | C12 H16 Cl2 N8 O4 |
Calculated formula | C12 H16 Cl2 N8 O4 |
SMILES | c1(cc(nc(n1)N)N)Cl.C(=O)(CCC(=O)O)O.c1(cc(nc(n1)N)N)Cl |
Title of publication | 2,6-Diamino-4-chloropyrimidine‒succinic acid (2/1) |
Authors of publication | Chakkarapani, Nandhini; Murugan, Suganya; Ibrahim, Abdul Razak; Kavitha, Savaridasan Jose; Hemamalini, Madhukar; Rajakannan, Venkatachalam |
Journal of publication | IUCrData |
Year of publication | 2020 |
Journal volume | 5 |
Journal issue | 9 |
Pages of publication | x201239 |
a | 13.2096 ± 0.0014 Å |
b | 4.9765 ± 0.0005 Å |
c | 13.5673 ± 0.0014 Å |
α | 90° |
β | 98.603 ± 0.002° |
γ | 90° |
Cell volume | 881.85 ± 0.16 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0545 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for significantly intense reflections | 0.1171 |
Weighted residual factors for all reflections included in the refinement | 0.1282 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
256454 (current) | 2020-09-16 | cif/ hkl/ Adding structures of 1559092 via cif-deposit CGI script. |
1559092.cif 1559092.hkl |
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Users of the data should acknowledge the original authors of the
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