Crystallography Open Database

Information card for entry 4107581

Preview

Coordinates	4107581.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	11.4019 ± 0.0016 Å
b	14.563 ± 0.002 Å
c	21.455 ± 0.003 Å
α	90°
β	102.095 ± 0.002°
γ	90°
Cell volume	3483.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0818
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4107581.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107581.cif
55267	2012-05-04	cif/ Adding structures of 4107581 via cif-deposit CGI script.	4107581.cif