Crystallography Open Database

Information card for entry 1504376

Preview

Coordinates	1504376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H9 Cl3 N3
Calculated formula	C25 H9 Cl3 N3
SMILES	C(#N)[C-](C#N)c1ccc(cc1)c1cc[n+](cc1)CC(CCCCC)CCC.C(Cl)(Cl)Cl
Title of publication	Twisted π-Electron System Electrooptic Chromophores. Structural and Electronic Consequences of Relaxing Twist-Inducing Nonbonded Repulsions
Authors of publication	Wang, Yiliang; Frattarelli, David L.; Facchetti, Antonio; Cariati, Elena; Tordin, Elisa; Ugo, Renato; Zuccaccia, Cristiano; Macchioni, Alceo; Wegener, Staci L.; Stern, Charlotte L.; Ratner, Mark A.; Marks, Tobin J.
Journal of publication	Journal of Physical Chemistry C
Year of publication	2008
Journal volume	112
Journal issue	21
Pages of publication	8005
a	10.926 ± 0.003 Å
b	11.233 ± 0.003 Å
c	12.501 ± 0.005 Å
α	90.239 ± 0.007°
β	114.539 ± 0.004°
γ	110.869 ± 0.005°
Cell volume	1283.1 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1994
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.2485
Weighted residual factors for all reflections included in the refinement	0.3078
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504376.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504376.cif
42000	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504376 via cif-deposit CGI script.	1504376.cif