Crystallography Open Database

Information card for entry 7241735

Preview

Coordinates	7241735.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	RR-tartaric acid
Formula	C4 H6 O6
Calculated formula	C4 H6 O6
SMILES	O=C(O)[C@H](O)[C@@H](O)C(=O)O
Title of publication	Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid
Authors of publication	Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	4
Pages of publication	1052 - 1058
a	6.1757 ± 0.0002 Å
b	5.9211 ± 0.0002 Å
c	7.7084 ± 0.0003 Å
α	90°
β	100.434 ± 0.002°
γ	90°
Cell volume	277.212 ± 0.017 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261606 (current)	2021-02-05	cif/ Updating files of 7241734, 7241735 Original log message: Adding full bibliography for 7241734--7241735.cif.	7241735.cif
259730	2020-12-10	cif/ Adding structures of 7241734, 7241735 via cif-deposit CGI script.	7241735.cif