Crystallography Open Database

Information card for entry 8000317

Preview

Coordinates	8000317.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-Alanine
Formula	C3 H7 N O2
Calculated formula	C3 H7 N O2
SMILES	[NH3+][C@@H](C)C(=O)[O-]
Title of publication	Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Authors of publication	Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro
Journal of publication	The journal of physical chemistry letters
Year of publication	2019
Pages of publication	6973 - 6982
a	5.9596 ± 0.0002 Å
b	12.2828 ± 0.0003 Å
c	5.7899 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	423.824 ± 0.019 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.021
Residual factor for significantly intense reflections	0.021
Weighted residual factors for all reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0235
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections	1.877
Goodness-of-fit parameter for significantly intense reflections	1.877
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation probe	x-ray
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
220572 (current)	2019-10-31	cif/ Adding structures of 8000315, 8000316, 8000317 via cif-deposit CGI script.	8000317.cif