Crystallography Open Database

Information card for entry 4112149

Preview

Coordinates	4112149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H28 B N2 O2
Calculated formula	C40 H28 B N2 O2
SMILES	[B]12([N](=c3ccc4cccc5c4c3c(O1)cc5)Cc1ccccc1)[N](=c1ccc3cccc4ccc(O2)c1c34)Cc1ccccc1
Title of publication	Synthesis, Structure and Physical Properties of the First One-Dimensional Phenalenyl-Based Neutral Radical Molecular Conductor
Authors of publication	S. K. Pal; M. E. Itkis; R. W. Reed; R. T. Oakley; A. W. Cordes; F. S. Tham; T. Siegrist; R. C. Haddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	1478 - 1484
a	23.386 ± 0.002 Å
b	5.7326 ± 0.0006 Å
c	20.963 ± 0.002 Å
α	90°
β	97.782 ± 0.002°
γ	90°
Cell volume	2784.5 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0524
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178892 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/21.	4112149.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112149.cif
64514	2012-08-19	cif/ Adding structures of 4112149 via cif-deposit CGI script.	4112149.cif