Crystallography Open Database

Information card for entry 4027788

Preview

Coordinates	4027788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H25 Cl3 F3 N3
Calculated formula	C42 H25 Cl3 F3 N3
SMILES	ClC(Cl)Cl.FC(F)(F)c1ccc(/C=C(/C(=C(C#N)C#N)c2ccc(N(C)C)cc2)c2cc3c4c5c2ccc2c5c5c(cc2)ccc(c45)cc3)cc1
Title of publication	Structural, Optical, and Electrochemical Properties of Three-Dimensional Push-Pull Corannulenes
Authors of publication	Yi-Lin Wu; Mihaiela C. Stuparu; Corinne Boudon; Jean-Paul Gisselbrecht; W. Bernd Schweizer; Kim K. Baldridge; Jay S. Siegel; François Diederich
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	11014 - 11026
a	11.8172 ± 0.0015 Å
b	14.954 ± 0.002 Å
c	20.549 ± 0.003 Å
α	70.961 ± 0.005°
β	84.168 ± 0.005°
γ	88.955 ± 0.005°
Cell volume	3414.5 ± 0.8 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	0.1606
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
178456 (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 4/02/77.	4027788.cif
81874	2013-04-17	cif/ Adding structures of 4027788 via cif-deposit CGI script.	4027788.cif