Crystallography Open Database

Information card for entry 4109479

Preview

Coordinates	4109479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40 B N2 O2
Calculated formula	C40 H40 B N2 O2
Title of publication	Phenalenyl-Based Neutral Radical Molecular Conductors: Substituent Effects on Solid-State Structures and Properties
Authors of publication	Sushanta K. Pal; Mikhail E. Itkis; Fook S. Tham; Robert W. Reed; Richard T. Oakley; Bruno Donnadieu; Robert C. Haddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7163 - 7174
a	9.5948 ± 0.0004 Å
b	9.3265 ± 0.0004 Å
c	16.441 ± 0.0007 Å
α	90°
β	92.895 ± 0.001°
γ	90°
Cell volume	1469.36 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.148
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178840 (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 4/10/94.	4109479.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109479.cif
58253	2012-05-25	cif/ Adding structures of 4109479 via cif-deposit CGI script.	4109479.cif