Crystallography Open Database

Information card for entry 1543858

Preview

Coordinates	1543858.cif
Original IUCr paper	HTML

Structure parameters

Common name	L-aminobutanoic acid
Chemical name	S-2-aminobutanoic acid
Formula	C4 H9 N O2
Calculated formula	C4 H9 N O2
Title of publication	An exceptional series of phase transitions in hydrophobic amino acids with linear side chains
Authors of publication	Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	5
a	9.6246 ± 0.0007 Å
b	5.2079 ± 0.0004 Å
c	43.103 ± 0.003 Å
α	90°
β	100.201 ± 0.002°
γ	90°
Cell volume	2126.3 ± 0.3 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185715 (current)	2016-08-10	cif/ Adding structures of 1543858, 1543859, 1543860, 1543861, 1543862, 1543863, 1543864, 1543865, 1543866, 1543867, 1543868, 1543869, 1543870, 1543871, 1543872, 1543873, 1543874 via cif-deposit CGI script.	1543858.cif