Crystallography Open Database

Information card for entry 4107580

Preview

Coordinates	4107580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H36 N3 O3 Si
Calculated formula	C45 H36 N3 O3 Si
SMILES	[Si]123(Oc4ccc5cccc6ccc(c4c56)=[N]1CC)(Oc1c4c(ccc5cccc(cc1)c45)=[N]2CC)Oc1ccc2cccc4ccc(c1c24)=[N]3CC
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	11.3316 ± 0.001 Å
b	14.4199 ± 0.0013 Å
c	21.2689 ± 0.0019 Å
α	90°
β	101.789 ± 0.001°
γ	90°
Cell volume	3402 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4107580.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107580.cif
55266	2012-05-04	cif/ Adding structures of 4107580 via cif-deposit CGI script.	4107580.cif