Crystallography Open Database

Information card for entry 7215664

Preview

Coordinates	7215664.cif
Original paper (by DOI)	HTML

Structure parameters

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 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.	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