Crystallography Open Database

Information card for entry 1515673

Preview

Coordinates	1515673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.25 H36.5 Cl0.5 N10
Calculated formula	C40.25 H36.5 Cl0.5 N10
SMILES	N#CC(=C(C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)c1ccc(N(C(C)C)C(C)C)cc1)c1ccc(N(C(C)C)C(C)C)cc1)C#N.ClCCl
Title of publication	Donor-substituted octacyano[4]dendralenes: a new class of cyano-rich non-planar organic acceptors
Authors of publication	Breiten, Benjamin; Wu, Yi-Lin; Jarowski, Peter D.; Gisselbrecht, Jean-Paul; Boudon, Corinne; Griesser, Markus; Onitsch, Christine; Gescheidt, Georg; Schweizer, W. Bernd; Langer, Nicolle; Lennartz, Christian; Diederich, François
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	1
Pages of publication	88
a	13.668 ± 0.0006 Å
b	12.3175 ± 0.0006 Å
c	24.2737 ± 0.0012 Å
α	90°
β	100.887 ± 0.002°
γ	90°
Cell volume	4013.1 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1311
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515673.cif
111900	2014-04-28	cif/ Adding structures of 1515673, 1515674 via cif-deposit CGI script.	1515673.cif