Crystallography Open Database

Information card for entry 4120713

4120712 << 4120713 >> 4120714

Preview

Coordinates	4120713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 B Cl0 O4 S8
Calculated formula	C34 H30 B O4 S8
SMILES	[B]12(Oc3cc(SC)c4c(SC)cc(SC)c5c(SC)cc(=[O]1)c3c45)Oc1cc(SC)c3c(cc(SC)c4c(SC)cc(=[O]2)c1c34)SC
Title of publication	Synthesis of Tetrachalcogenide-Substituted Phenalenyl Derivatives: Preparation and Solid-State Characterization of Bis(3,4,6,7-tetrathioalkyl-phenalenyl)boron Radicals
Authors of publication	Pradip Bag; Sushanta K. Pal; Mikhail E. Itkis; Arindam Sarkar; Fook S. Tham; Bruno Donnadieu; Robert C. Haddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12936 - 12939
a	8.296 ± 0.006 Å
b	14.369 ± 0.01 Å
c	15.486 ± 0.011 Å
α	106.125 ± 0.008°
β	102.415 ± 0.008°
γ	94.755 ± 0.009°
Cell volume	1712 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1134
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
178984 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/07.	4120713.cif
106815	2014-03-17	cif/ Adding structures of 4120713 via cif-deposit CGI script.	4120713.cif