Crystallography Open Database

Information card for entry 4027264

Preview

Coordinates	4027264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 N6 O2
Calculated formula	C40 H38 N6 O2
Title of publication	2,6-Diacylnaphthalene-1,8:4,5-Bis(dicarboximides): Synthesis, Reduction Potentials, and Core Extension
Authors of publication	Lauren E. Polander; Laxman Pandey; Alexander Romanov; Alexandr Fonari; Stephen Barlow; Brian M. Seifried; Tatiana V. Timofeeva; Jean-Luc Brédas; Seth R. Marder
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5544 - 5551
a	4.806 ± 0.006 Å
b	14.85 ± 0.02 Å
c	14.93 ± 0.02 Å
α	60.43 ± 0.02°
β	85.26 ± 0.02°
γ	89.2 ± 0.02°
Cell volume	923 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2011
Residual factor for significantly intense reflections	0.1
Weighted residual factors for significantly intense reflections	0.1992
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027264.cif
81336	2013-04-15	cif/ Adding structures of 4027264 via cif-deposit CGI script.	4027264.cif