Crystallography Open Database

Information card for entry 2011028

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Structure parameters

Formula	C9 H12 N4
Calculated formula	C9 H12 N4
SMILES	N(CCC#N)(CCC#N)CCC#N
Title of publication	Tris(2-cyanoethyl)amine
Authors of publication	Xu, An-Wu; Cai, Yue-Peng; Su, Cheng-Yong; Liu, Hong-Ke
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	6
Pages of publication	e262 - e262
a	8.1341 ± 0.0012 Å
b	13.4171 ± 0.0019 Å
c	9.2291 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1007.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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