Crystallography Open Database

Information card for entry 1503480

Preview

Coordinates	1503480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N6 O
Calculated formula	C27 H28 N6 O
SMILES	OC.N(c1ccc(C(=N\C#N)\C(=C2C=CC(=NC#N)C=C2)c2ccc(N(C)C)cc2)cc1)(C)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	12.319 ± 0.0003 Å
b	14.533 ± 0.0003 Å
c	16.017 ± 0.0004 Å
α	64.082 ± 0.0011°
β	69.33 ± 0.0011°
γ	66.126 ± 0.0013°
Cell volume	2303.78 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1294
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1817
Weighted residual factors for all reflections included in the refinement	0.219
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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.	1503480.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503480.cif
37862	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503480, 1503481, 1503482, 1503483 via cif-deposit CGI script.	1503480.cif