Crystallography Open Database

Information card for entry 4512999

Preview

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	6.9824 ± 0.0007 Å
b	6.9824 ± 0.0007 Å
c	5.4749 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	231.16 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0183
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0482
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4512999.cif
138058	2015-06-05	cif/ Updating files of 4512893, 4512999, 4513000, 4513001, 4513002 Original log message: Adding full bibliography for 4512893--4513002.cif.	4512999.cif
136703	2015-05-18	cif/ Adding structures of 4512999 via cif-deposit CGI script.	4512999.cif