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Information card for entry 7054216
Preview
| Coordinates | 7054216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Sarcosinium hydrogen squarate semihydrate |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7054216.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7054216.cif |
| 121730 | 2014-08-08 | cif/ Updating files of 7054214, 7054215, 7054216, 7054217, 7054218 Original log message: Adding full bibliography for 7054214--7054218.cif. |
7054216.cif |
| 114600 | 2014-05-28 | cif/ Adding structures of 7054215, 7054216, 7054217, 7054218 via cif-deposit CGI script. |
7054216.cif |
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Users of the data should acknowledge the original authors of the
structural data.