Crystallography Open Database

Information card for entry 2105854

Preview

Coordinates	2105854.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N,N,N-trimethylglycine
Chemical name	2-(trimethylamino)acetic acid
Formula	C5 H11 N O2
Calculated formula	C5 H11 N O2
SMILES	C(=O)(C[N+](C)(C)C)[O-]
Title of publication	Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups
Authors of publication	Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	3
Pages of publication	517 - 532
a	14.424 ± 0.015 Å
b	6.6545 ± 0.0008 Å
c	5.8227 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	558.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105854.cif
115007	2014-06-01	cif/ hkl/ Adding structures of 2105842, 2105843, 2105844, 2105845, 2105846, 2105847, 2105848, 2105849, 2105850, 2105851, 2105852, 2105853, 2105854, 2105855, 2105856, 2105857 via cif-deposit CGI script.	2105854.cif