Crystallography Open Database

Information card for entry 4120710

4120709 << 4120710 >> 4120711

Preview

Coordinates	4120710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 B N0 O4 S8
Calculated formula	C34 H30 B O4 S8
SMILES	[B]12([O]=c3cc(SC)c4c(cc(SC)c5c(SC)cc(O1)c3c45)SC)Oc1cc(SC)c3c(SC)cc(SC)c4c(SC)cc(=[O]2)c1c34
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	8.398 ± 0.006 Å
b	14.5 ± 0.011 Å
c	15.63 ± 0.011 Å
α	106.936 ± 0.01°
β	101.941 ± 0.01°
γ	94.762 ± 0.009°
Cell volume	1760 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1903
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1816
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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.	4120710.cif
106812	2014-03-17	cif/ Adding structures of 4120710 via cif-deposit CGI script.	4120710.cif