Crystallography Open Database

Information card for entry 4120711

4120710 << 4120711 >> 4120712

Preview

Coordinates	4120711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H47.5 B N0.5 O4 S8
Calculated formula	C43 H47.5 B N0.5 O4 S8
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	35.4748 ± 0.0011 Å
b	9.1858 ± 0.0003 Å
c	30.5791 ± 0.0009 Å
α	90°
β	122.371 ± 0.001°
γ	90°
Cell volume	8416.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120711.cif
106813	2014-03-17	cif/ Adding structures of 4120711 via cif-deposit CGI script.	4120711.cif