Crystallography Open Database

Information card for entry 2003353

2003352 << 2003353 >> 2003354

Preview

Coordinates	2003353.cif
Original IUCr paper	HTML

Structure parameters

Common name	Z-β-(1-diethylmethylimmonium)-α-cyano-4-styryldicyanomethanide
Formula	C17 H16 N4
Calculated formula	C17 H16 N4
SMILES	N#CC(C#N)=C1C=CC(C=C1)=C(C#N)/C=C/N(CC)CC
Title of publication	(<i>Z</i>)-{4-[1-Cyano-3-(diethyliminio)-1-propenyl]phenyl}dicyanomethanide, a Novel `Blue Window' Zwitterionic Molecule for Non-Linear Optics
Authors of publication	Cole, J. C.; Howard, J. A. K.; Cross, G. H.; Szablewski, M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	4
Pages of publication	715 - 718
a	7.221 ± 0.002 Å
b	7.262 ± 0.001 Å
c	14.67 ± 0.002 Å
α	76.97 ± 0.01°
β	82.28 ± 0.01°
γ	79.4 ± 0.01°
Cell volume	733.2 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0965
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for all reflections	0.0866
Weighted residual factors for significantly intense reflections	0.0729
Goodness-of-fit parameter for all reflections	1.181
Goodness-of-fit parameter for significantly intense reflections	1.28
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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