Crystallography Open Database

Information card for entry 4116985

Preview

Coordinates	4116985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 N6
Calculated formula	C26 H16 N6
SMILES	c1c(c(C#N)cc(c1C#N)C#N)C#N.c1(ccccc1)CC#N.c1(ccccc1)CC#N
Title of publication	Novel Photocoupling Reaction in Two-Component Crystals of Tetracyanobenzene with Benzyl Cyanide
Authors of publication	Yoshikatsu Ito; Sotaro Endo; Shigeru Ohba
Journal of publication	Journal of the American Chemical Society
Year of publication	1997
Journal volume	119
Pages of publication	5974 - 5975
a	7.767 ± 0.001 Å
b	10.957 ± 0.001 Å
c	7.682 ± 0.002 Å
α	93.8 ± 0.01°
β	117.61 ± 0.01°
γ	103.05 ± 0.01°
Cell volume	553.18 ± 0.18 Å³
Cell temperature	299 K
Ambient diffraction temperature	299 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 significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.0515
Goodness-of-fit parameter for significantly intense reflections	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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