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Information card for entry 7054218
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Coordinates | 7054218.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Betainium hydrogen squarate |
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Chemical name | Betainium hydrogen squarate |
Formula | C9 H13 N O6 |
Calculated formula | C9 H13 N O6 |
SMILES | O=C1C(O)=C([O-])C1=O.OC(=O)C[N+](C)(C)C |
Title of publication | NH⋯O and OH⋯O interactions of glycine derivatives with squaric acid |
Authors of publication | Anioła, Michalina; Dega-Szafran, Zofia; Katrusiak, Andrzej; Szafran, Mirosław |
Journal of publication | New Journal of Chemistry |
Year of publication | 2014 |
Journal volume | 38 |
Journal issue | 8 |
Pages of publication | 3556 |
a | 22.2718 ± 0.0014 Å |
b | 6.0451 ± 0.0003 Å |
c | 16.2765 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2191.4 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0942 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.0891 |
Weighted residual factors for all reflections included in the refinement | 0.1069 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.766 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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