Crystallography Open Database

Information card for entry 7039245

Preview

Coordinates	7039245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29.44 B O12.72 S16
Calculated formula	C28 H29.436 B O12.718 S16
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	8.662 ± 0.0004 Å
b	11.9323 ± 0.0005 Å
c	21.7062 ± 0.0007 Å
α	76.855 ± 0.005°
β	84.526 ± 0.006°
γ	70.436 ± 0.005°
Cell volume	2058.13 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	7039245.cif
182877	2016-05-11	cif/ Adding structures of 7039244, 7039245, 7039246 via cif-deposit CGI script.	7039245.cif