Crystallography Open Database

Information card for entry 2312294

Preview

Coordinates	2312294.cif
Original IUCr paper	HTML

Structure parameters

Common name	DL-alanine
Chemical name	DL-alanine
Formula	C3 H7 N O2
Calculated formula	C3 H7 N O2
Title of publication	Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data
Authors of publication	Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas
Journal of publication	Acta Crystallographica Section A Foundations and Advances
Year of publication	2023
Journal volume	79
Journal issue	5
Pages of publication	427 - 439
a	5.7733 ± 0.0011 Å
b	5.9524 ± 0.0012 Å
c	12.2465 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	420.85 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1473
Residual factor for significantly intense reflections	0.1444
Weighted residual factors for significantly intense reflections	0.3517
Weighted residual factors for all reflections included in the refinement	0.3551
Goodness-of-fit parameter for significantly intense reflections	2.6013
Goodness-of-fit parameter for all reflections included in the refinement	2.565
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electrons200keV
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286386 (current)	2023-09-18	cif/ Adding structures of 2312286, 2312287, 2312288, 2312289, 2312290, 2312291, 2312292, 2312293, 2312294, 2312295, 2312296, 2312297, 2312298, 2312299, 2312300 via cif-deposit CGI script.	2312294.cif