Crystallography Open Database

Information card for entry 4513000

Preview

Coordinates	4513000.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	Non-Topotactic Phase Transformations in Single Crystals of β-Glycine
Authors of publication	Jiang, Qi; Shtukenberg, Alexander G.; Ward, Michael D.; Hu, Chunhua
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	6
Pages of publication	2568
a	5.124 ± 0.006 Å
b	12.042 ± 0.014 Å
c	5.496 ± 0.007 Å
α	90°
β	111.647 ± 0.014°
γ	90°
Cell volume	315.2 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0541
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513000.cif
138058	2015-06-05	cif/ Updating files of 4512893, 4512999, 4513000, 4513001, 4513002 Original log message: Adding full bibliography for 4512893--4513002.cif.	4513000.cif
136705	2015-05-18	cif/ Adding structures of 4513000 via cif-deposit CGI script.	4513000.cif