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Information card for entry 2243197
Preview
Coordinates | 2243197.cif |
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Structure factors | 2243197.hkl |
Original IUCr paper | HTML |
Chemical name | Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate |
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Formula | C12 H17 N4 O6 P |
Calculated formula | C12 H17 N4 O6 P |
SMILES | c1(ccc[nH+]c1)C(=O)N.O=P([O-])[O-].O.O=C(N)c1ccc[nH+]c1 |
Title of publication | Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate |
Authors of publication | Fábry, Jan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 9 |
Pages of publication | 1295 - 1298 |
a | 22.9297 ± 0.0004 Å |
b | 4.591 ± 0.0001 Å |
c | 7.09 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 746.37 ± 0.02 Å3 |
Cell temperature | 95 K |
Ambient diffraction temperature | 95 K |
Number of distinct elements | 5 |
Space group number | 31 |
Hermann-Mauguin space group symbol | P m n 21 |
Hall space group symbol | P 2ac -2 |
Residual factor for all reflections | 0.0188 |
Residual factor for significantly intense reflections | 0.0188 |
Weighted residual factors for significantly intense reflections | 0.0535 |
Weighted residual factors for all reflections included in the refinement | 0.0535 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.21 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
227663 (current) | 2019-11-12 | cif/ hkl/ Adding structures of 2243197 via cif-deposit CGI script. |
2243197.cif 2243197.hkl |
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