Crystallography Open Database

Information card for entry 4109480

Preview

Coordinates	4109480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H47 B N3 O2
Calculated formula	C44 H47 B N3 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	11.6514 ± 0.0016 Å
b	13.2224 ± 0.0018 Å
c	13.568 ± 0.003 Å
α	106.025 ± 0.004°
β	105.873 ± 0.004°
γ	110.198 ± 0.003°
Cell volume	1720.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4109480.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109480.cif
58254	2012-05-25	cif/ Adding structures of 4109480 via cif-deposit CGI script.	4109480.cif