Crystallography Open Database

Information card for entry 7117657

Preview

Coordinates	7117657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H11 B F20 S
Calculated formula	C34 H11 B F20 S
SMILES	[S+]#Cc1c(cc(cc1C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	The molecular and electronic structures of a thioaroyl cation formed by borinium ion-mediated C[double bond, length as m-dash]S double bond cleavage of CS2
Authors of publication	Yoshiaki Shoji; Naoki Tanaka; Daisuke Hashizume; Takanori Fukushima
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13342
a	13.4674 ± 0.0001 Å
b	13.8265 ± 0.0001 Å
c	17.2405 ± 0.0001 Å
α	90°
β	94.8693 ± 0.0004°
γ	90°
Cell volume	3198.72 ± 0.04 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
153735 (current)	2015-08-27	cif/ Adding structures of 7117657, 7117658 via cif-deposit CGI script.	7117657.cif