Crystallography Open Database

Information card for entry 7219429

7219428 << 7219429 >> 7219430

Preview

Coordinates	7219429.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	beta-Alanine
Chemical name	3-Aminopropanoic acid
Formula	C3 H7 N O2
Calculated formula	C3 H7 N O2
SMILES	[O-]C(=O)CC[NH3+]
Title of publication	β-Alanine under pressure: towards understanding the nature of phase transitions
Authors of publication	Zakharov, Boris A.; Tumanov, Nikolay A.; Boldyreva, Elena V.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	10
Pages of publication	2074
a	5.2593 ± 0.0014 Å
b	13.1 ± 0.04 Å
c	4.7408 ± 0.001 Å
α	90°
β	94.32 ± 0.03°
γ	90°
Cell volume	325.7 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Ambient diffracton pressure	6200000 ± 50000 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1544
Residual factor for significantly intense reflections	0.1358
Weighted residual factors for significantly intense reflections	0.4099
Weighted residual factors for all reflections included in the refinement	0.4384
Goodness-of-fit parameter for all reflections included in the refinement	2.091
Diffraction radiation wavelength	0.71442 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180525 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94.	7219429.cif
133171	2015-03-06	cif/ Updating files of 7219427, 7219428, 7219429, 7219430 Original log message: Adding full bibliography for 7219427--7219430.cif.	7219429.cif
130216	2015-01-30	cif/ Adding structures of 7219427, 7219428, 7219429, 7219430 via cif-deposit CGI script.	7219429.cif