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Information card for entry 2209270
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Coordinates | 2209270.cif |
---|---|
Original IUCr paper | HTML |
Common name | Sodiumhydrogensquaratemonohydrate |
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Chemical name | sodium 2-hydroxy-3,4-dioxocyclobut-1-en-1-olate hydrate |
Formula | C4 H3 Na O5 |
Calculated formula | C4 H3 Na O5 |
SMILES | C1(=O)C(=C([O-])C1=O)O.[Na+].O |
Title of publication | Sodium hydrogensquarate monohydrate |
Authors of publication | Nadia Petrova; Boris Shivachev; Tsonko Kolev; Rosica Petrova |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 6 |
Pages of publication | m1359 - m1361 |
a | 3.6239 ± 0.001 Å |
b | 8.132 ± 0.0011 Å |
c | 9.392 ± 0.004 Å |
α | 90° |
β | 97.97 ± 0.03° |
γ | 90° |
Cell volume | 274.1 ± 0.15 Å3 |
Cell temperature | 290 ± 2 K |
Ambient diffraction temperature | 290 ± 2 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.1029 |
Residual factor for significantly intense reflections | 0.0577 |
Weighted residual factors for significantly intense reflections | 0.1235 |
Weighted residual factors for all reflections included in the refinement | 0.1454 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.195 |
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/2209270.html
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