Crystallography Open Database

Information card for entry 1503481

Preview

Coordinates	1503481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 N6
Calculated formula	C30 H26 N6
SMILES	N(=C(C(=c1ccc(c2ccccc12)=NC#N)c1ccc(N(C)C)cc1)\c1ccc(N(C)C)cc1)/C#N
Title of publication	N,N'-Dicyanoquinone diimide-derived donor-acceptor chromophores: conformational analysis and optoelectronic properties.
Authors of publication	Chiu, Melanie; Jaun, Bernhard; Beels, Marten T. R.; Biaggio, Ivan; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Kivala, Milan; Diederich, François
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	1
Pages of publication	54 - 57
a	26.6002 ± 0.0006 Å
b	12.4004 ± 0.0008 Å
c	17.7239 ± 0.0012 Å
α	90°
β	120.646 ± 0.005°
γ	90°
Cell volume	5029.8 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
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	0.121
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.2215
Weighted residual factors for all reflections included in the refinement	0.2435
Goodness-of-fit parameter for all reflections included in the refinement	1.442
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.	1503481.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503481.cif
37862	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503480, 1503481, 1503482, 1503483 via cif-deposit CGI script.	1503481.cif