Crystallography Open Database

Information card for entry 7039244

Preview

Coordinates	7039244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 B O10 S16
Calculated formula	C28 H24 B O10 S16
SMILES	C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.[B]12(OC(=O)[C@@H](CC(=O)O)O1)OC(=O)[C@@H](CC(=O)O)O2
Title of publication	Enantiopure and racemic radical-cation salts of B(malate)2(-) anions with BEDT-TTF.
Authors of publication	Lopez, Jordan R.; Martin, Lee; Wallis, John D.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Yamada, Jun-Ichi; Kadoya, Tomofumi; Coles, Simon J.; Wilson, Claire
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	22
Pages of publication	9285 - 9293
a	9.1696 ± 0.0008 Å
b	10.2343 ± 0.0009 Å
c	41.196 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3866 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0825
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1891
Weighted residual factors for all reflections included in the refinement	0.198
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185314 (current)	2016-08-07	cif/ Updating files of 7039244, 7039245, 7039246 Original log message: Adding full bibliography for 7039244--7039246.cif.	7039244.cif
182877	2016-05-11	cif/ Adding structures of 7039244, 7039245, 7039246 via cif-deposit CGI script.	7039244.cif