Crystallography Open Database

Information card for entry 1503483

Preview

Coordinates	1503483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H46 N10
Calculated formula	C55 H46 N10
SMILES	N(=C(\C(=C1C=CC(=NC#N)C=C1)c1ccc(N(C)C)cc1)c1ccccc1)/C#N.c1(ccccc1)C
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	7.2402 ± 0.0013 Å
b	11.587 ± 0.002 Å
c	13.95 ± 0.004 Å
α	89.683 ± 0.008°
β	78.116 ± 0.009°
γ	74.635 ± 0.013°
Cell volume	1102.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.2572
Residual factor for significantly intense reflections	0.138
Weighted residual factors for significantly intense reflections	0.2811
Weighted residual factors for all reflections included in the refinement	0.3595
Goodness-of-fit parameter for all reflections included in the refinement	1.267
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.	1503483.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503483.cif
37862	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503480, 1503481, 1503482, 1503483 via cif-deposit CGI script.	1503483.cif