Crystallography Open Database

Information card for entry 2210250

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Structure parameters

Chemical name	1,4-Bis(6-chloropyridin-3-ylmethyl)piperazine
Formula	C16 H18 Cl2 N4
Calculated formula	C16 H18 Cl2 N4
SMILES	Clc1ccc(cn1)CN1CCN(CC1)Cc1ccc(nc1)Cl
Title of publication	1,4-Bis(6-chloropyridin-3-ylmethyl)piperazine
Authors of publication	Fen-Xiang Jiang; Shang Shan; Jie Yan
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	9
Pages of publication	o3842 - o3843
a	5.802 ± 0.005 Å
b	6.144 ± 0.006 Å
c	12.473 ± 0.007 Å
α	81.72 ± 0.04°
β	83.78 ± 0.04°
γ	70.31 ± 0.04°
Cell volume	413.4 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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