Crystallography Open Database

Information card for entry 2200131

2200130 << 2200131 >> 2200132

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Structure parameters

Common name	2,2'-(Cinnamylisoindolin-1,3-diylidene)bispropanedinitrile
Chemical name	2,2'-{2-[(E)-3-phenylprop-2-enyl]-2,3-dihydro-1H-isoindol-1,3-diylidene}- dimalononitrile
Formula	C23 H13 N5
Calculated formula	C23 H13 N5
SMILES	N1(C\C=C\c2ccccc2)C(c2ccccc2C1=C(C#N)C#N)=C(C#N)C#N
Title of publication	2,2'-{2-[(<i>E</i>)-3-Phenylprop-2-enyl]-2,3-dihydro-1<i>H</i>-isoindol-1,3-diylidene}dimalononitrile, a π-deficient system for π···π (1:1) stacking investigations
Authors of publication	Crean, Colm; Gallagher, John F.; Pratt, Albert C.
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	3
Pages of publication	o236 - o238
a	14.3872 ± 0.0018 Å
b	8.2696 ± 0.001 Å
c	16.1442 ± 0.0015 Å
α	90°
β	108.327 ± 0.007°
γ	90°
Cell volume	1823.4 ± 0.4 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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