Crystallography Open Database

Information card for entry 4511965

4511964 << 4511965 >> 4511966

Preview

Coordinates	4511965.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Creatine anhydrate form C
Formula	C4 H9 N3 O2
Calculated formula	C4 H9 N3 O2
SMILES	CN(CC(=O)[O-])C(=[NH2+])N
Title of publication	Creatine: Polymorphs Predicted and Found
Authors of publication	Braun, Doris E.; Orlova, Maria; Griesser, Ulrich J.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	4895
a	11.9504 ± 0.0003 Å
b	5.3453 ± 0.0002 Å
c	9.5314 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	608.85 ± 0.03 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 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 R(I) for significantly intense reflections	4.1
Goodness-of-fit parameter for all reflections	2.01
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179666 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19.	4511965.cif
124631	2014-10-06	cif/ Updating files of 4511964, 4511965 Original log message: Adding full bibliography for 4511964--4511965.cif.	4511965.cif
123799	2014-09-12	cif/ Adding structures of 4511964, 4511965 via cif-deposit CGI script.	4511965.cif