Crystallography Open Database

Information card for entry 4513001

Preview

Coordinates	4513001.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	5.0749 ± 0.0008 Å
b	6.1692 ± 0.001 Å
c	5.388 ± 0.0008 Å
α	90°
β	113.393 ± 0.002°
γ	90°
Cell volume	154.82 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0235
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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.	4513001.cif
138058	2015-06-05	cif/ Updating files of 4512893, 4512999, 4513000, 4513001, 4513002 Original log message: Adding full bibliography for 4512893--4513002.cif.	4513001.cif
136706	2015-05-18	cif/ Adding structures of 4513001 via cif-deposit CGI script.	4513001.cif