Crystallography Open Database

Information card for entry 4120712

4120711 << 4120712 >> 4120713

Preview

Coordinates	4120712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H18 B2 F24 O4 Se8
Calculated formula	C58 H18 B2 F24 O4 Se8
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	12.6682 ± 0.0013 Å
b	14.2628 ± 0.0015 Å
c	18.048 ± 0.002 Å
α	67.852 ± 0.001°
β	85.334 ± 0.002°
γ	88.442 ± 0.001°
Cell volume	3010.3 ± 0.6 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	0.0848
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
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.	4120712.cif
106814	2014-03-17	cif/ Adding structures of 4120712 via cif-deposit CGI script.	4120712.cif