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Information card for entry 7054216
Preview
Coordinates | 7054216.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Sarcosinium hydrogen squarate semihydrate |
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Formula | C7 H10 N O6.5 |
Calculated formula | C7 H10 N O6.5 |
SMILES | O.C1(=O)C(=O)C([O-])=C1O.C(=O)(C[NH2+]C)O |
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 | 16.6068 ± 0.0002 Å |
b | 7.21436 ± 0.00008 Å |
c | 15.4441 ± 0.00017 Å |
α | 90° |
β | 97.0249 ± 0.0011° |
γ | 90° |
Cell volume | 1836.43 ± 0.04 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0337 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.1013 |
Weighted residual factors for all reflections included in the refinement | 0.102 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.807 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7054216.html
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