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Information card for entry 7215663
Preview
| Coordinates | 7215663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Creatine form II |
|---|---|
| Formula | C4 H9 N3 O2 |
| Calculated formula | C4 H9 N3 O2 |
| SMILES | [O-]C(=O)CN(C(=[NH2+])N)C |
| 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 | 9.845 ± 0.0003 Å |
| b | 5.8373 ± 0.0002 Å |
| c | 11.6698 ± 0.0003 Å |
| α | 90° |
| β | 105.723 ± 0.002° |
| γ | 90° |
| Cell volume | 645.55 ± 0.03 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Goodness-of-fit parameter for all reflections | 3.538 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| 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. |
7215663.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. |
7215663.cif |
| 123387 | 2014-09-08 | cif/ Updating files of 7215662, 7215663, 7215664 Original log message: Adding full bibliography for 7215662--7215664.cif. |
7215663.cif |
| 112656 | 2014-05-03 | cif/ Adding structures of 7215662, 7215663, 7215664 via cif-deposit CGI script. |
7215663.cif |
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Users of the data should acknowledge the original authors of the
structural data.