Crystallography Open Database

Information card for entry 7215663

Preview

Coordinates	7215663.cif
Original paper (by DOI)	HTML

Structure parameters

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 F_obs	No

Version history

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.	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