Crystallography Open Database

Information card for entry 4500164

Preview

Coordinates	4500164.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Dilithium L-tartrate
Formula	C4 H4 Li2 O6
Calculated formula	C4 H4 Li2 O6
SMILES	C(=O)([C@H](O)[C@H](C(=O)[O-])O)[O-].[Li+].[Li+]
Title of publication	Structural Diversity and Energetics in Anhydrous Lithium Tartrates: Experimental and Computational Studies of Novel Chiral Polymorphs and Their Racemic and Meso Analogues
Authors of publication	Yeung, Hamish H.-M.; Kosa, Monica; Parrinello, Michele; Forster, Paul M.; Cheetham, Anthony K.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	1
Pages of publication	221
a	5.58 ± 0.0006 Å
b	9.1055 ± 0.0006 Å
c	12.018 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	610.62 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
179532 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/01.	4500164.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500164.cif
34380	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500162, 4500163, 4500164, 4500165, 4500166 via cif-deposit CGI script.	4500164.cif