Crystallography Open Database

Information card for entry 7215662

Preview

Structure parameters

Common name	Creatine form I
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 F_obs	No

Version history

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.	7215662.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.	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