Crystallography Open Database

Information card for entry 7150523

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Structure parameters

Formula	C15 H10 N4
Calculated formula	C15 H10 N4
SMILES	c1(ccc(cc1)N(C)C)C#C\C(=C(C#N)/C#N)C#N
Title of publication	Donor-substituted cyanoethynylethenes: powerful chromophores for opto-electronic applications
Authors of publication	Nicolle N. P. Moonen; Robin Gist; Corinne Boudon; Jean-Paul Gisselbrecht; Paul Seiler; Tsuyoshi Kawai; Atsushi Kishioka; Maurice Gross; Masahiro Irie; François Diederich
Journal of publication	Org. Biomol. Chem.
Year of publication	2003
Journal volume	1
Journal issue	12
Pages of publication	2032 - 2034
a	7.014 ± 0.001 Å
b	7.085 ± 0.001 Å
c	14.149 ± 0.002 Å
α	77.79 ± 0.02°
β	89.21 ± 0.01°
γ	77.4 ± 0.02°
Cell volume	670.28 ± 0.18 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1721
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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