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Information card for entry 7215662
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Coordinates | 7215662.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Creatine form I |
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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 | 11.945 ± 0.0002 Å |
b | 9.5273 ± 0.0001 Å |
c | 5.3438 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 608.144 ± 0.017 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n 21 a |
Hall space group symbol | P -2ac -2n |
Goodness-of-fit parameter for all reflections | 2.099 |
Method of determination | powder diffraction |
Diffraction radiation wavelength | 1.54056 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180487 (current) | 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. |
7215662.cif |
123387 | 2014-09-08 | cif/ Updating files of 7215662, 7215663, 7215664 Original log message: Adding full bibliography for 7215662--7215664.cif. |
7215662.cif |
112656 | 2014-05-03 | cif/ Adding structures of 7215662, 7215663, 7215664 via cif-deposit CGI script. |
7215662.cif |
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