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Information card for entry 7215664
Preview
| Coordinates | 7215664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Creatine formic acid solvate |
|---|---|
| Formula | C5 H11 N3 O4 |
| Calculated formula | C5 H11 N3 O4 |
| SMILES | [O-]C(=O)CN(C(=[NH2+])N)C.OC=O |
| Title of publication | Structure and stability of two polymorphs of creatine and its monohydrate |
| Authors of publication | Arlin, Jean-Baptiste; Bhardwaj, Rajni M.; Johnston, Andrea; Miller, Gary J.; Bardin, Julie; MacDougall, Fiona; Fernandes, Philippe; Shankland, Kenneth; David, William I. F.; Florence, Alastair J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 35 |
| Pages of publication | 8197 |
| a | 17.4929 ± 0.0014 Å |
| b | 4.7791 ± 0.0004 Å |
| c | 10.1101 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 845.21 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215664.cif |
| 180487 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/56. |
7215664.cif |
| 123387 | 2014-09-08 | cif/ Updating files of 7215662, 7215663, 7215664 Original log message: Adding full bibliography for 7215662--7215664.cif. |
7215664.cif |
| 112656 | 2014-05-03 | cif/ Adding structures of 7215662, 7215663, 7215664 via cif-deposit CGI script. |
7215664.cif |
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