Crystallography Open Database

Information card for entry 4027262

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Structure parameters

Formula	C40 H38 N2 O6
Calculated formula	C40 H38 N2 O6
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	27.241 ± 0.01 Å
b	5.734 ± 0.002 Å
c	23.284 ± 0.008 Å
α	90°
β	112.558 ± 0.007°
γ	90°
Cell volume	3359 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0865
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027262.cif
178451	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.	4027262.cif
81334	2013-04-15	cif/ Adding structures of 4027262 via cif-deposit CGI script.	4027262.cif