Crystallography Open Database

Information card for entry 8000314

Preview

Coordinates	8000314.cif
Original paper (by DOI)	HTML

Structure parameters

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	5.9279 ± 0.001 Å
b	12.2597 ± 0.0017 Å
c	5.7939 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	421.07 ± 0.11 Å³
Cell temperature	23 K
Ambient diffraction temperature	23 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	0.0204
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for all reflections	0.0178
Weighted residual factors for significantly intense reflections	0.0178
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections	1.2913
Goodness-of-fit parameter for significantly intense reflections	1.2913
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
220571 (current)	2019-10-31	cif/ Adding structures of 8000312, 8000313, 8000314 via cif-deposit CGI script.	8000314.cif