Crystallography Open Database

Information card for entry 7112516

Preview

Coordinates	7112516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H5 N O2
Calculated formula	C2 H5 N O2
SMILES	O=C([O-])C[NH3+]
Title of publication	Absolute chirality of the γ-polymorph of glycine: correlation of the absolute structure with the optical rotation.
Authors of publication	Ishikawa, Kazuhiko; Tanaka, Masahito; Suzuki, Toshiya; Sekine, Akiko; Kawasaki, Tsuneomi; Soai, Kenso; Shiro, Motoo; Lahav, Meir; Asahi, Toru
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	48
Pages of publication	6031
a	7.0111 ± 0.0003 Å
b	7.0111 ± 0.0003 Å
c	5.4843 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	233.47 ± 0.02 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	4
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112516.cif
110793	2014-04-20	cif/ Adding structures of 7112516, 7112517 via cif-deposit CGI script.	7112516.cif