Crystallography Open Database

Information card for entry 7218133

Preview

Coordinates	7218133.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N,N,N-hydroxydimethylglycine
Chemical name	2-(hydroxydimethylammonio)acetate
Formula	C4 H9 N O3
Calculated formula	C4 H9 N O3
SMILES	O[N+](CC(=O)[O-])(C)C
Title of publication	Oxidative stress of H2O2on N,N-dimethylglycine: formation of perhydrate crystals and more
Authors of publication	Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	44
Pages of publication	10165
a	5.5044 ± 0.0007 Å
b	10.0817 ± 0.0008 Å
c	10.2203 ± 0.0013 Å
α	90°
β	93.142 ± 0.01°
γ	90°
Cell volume	566.31 ± 0.11 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
180512 (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 7/21/81.	7218133.cif
126355	2014-11-06	cif/ Updating files of 7218133, 7218134, 7218135 Original log message: Adding full bibliography for 7218133--7218135.cif.	7218133.cif
123906	2014-09-17	cif/ Adding structures of 7218133, 7218134, 7218135 via cif-deposit CGI script.	7218133.cif