Crystallography Open Database

Information card for entry 4107582

Preview

Coordinates	4107582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H65 B N6 O3 Si
Calculated formula	C75 H65 B N6 O3 Si
SMILES	[Si]123(Oc4ccc5cccc6ccc(c4c56)=[N]1CC)(Oc1ccc4cccc5ccc(c1c45)=[N]2CC)Oc1c2c(ccc4cccc(cc1)c24)=[N]3CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC
Title of publication	Trisphenalenyl-Based Neutral Radical Molecular Conductor
Authors of publication	Sushanta K. Pal; Mikhail E. Itkis; Fook S. Tham; Robert W. Reed; Richard T. Oakley; Robert C. Haddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3942 - 3951
a	11.3113 ± 0.0017 Å
b	15.823 ± 0.003 Å
c	17.556 ± 0.003 Å
α	82.735 ± 0.003°
β	75.471 ± 0.003°
γ	77.532 ± 0.004°
Cell volume	2961.2 ± 0.9 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	0.1257
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.1975
Weighted residual factors for all reflections included in the refinement	0.2221
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178821 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75.	4107582.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107582.cif
55268	2012-05-04	cif/ Adding structures of 4107582 via cif-deposit CGI script.	4107582.cif