Crystallography Open Database

Information card for entry 2243980

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Structure parameters

Chemical name	Phosphanetricarbonitrile–1,4-diazabicyclo[2.2.2]octane (1/2)
Formula	C15 H24 N7 P
Calculated formula	C15 H24 N7 P
Title of publication	The structures of 1:1 and 1:2 adducts of phosphanetricarbonitrile with 1,4-diazabicyclo[2.2.2]octane
Authors of publication	Purdy, Andrew P.; Butcher, Ray J.; Klug, Christopher A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	12
Pages of publication	1190 - 1196
a	6.5807 ± 0.0002 Å
b	12.3447 ± 0.0004 Å
c	10.7719 ± 0.0004 Å
α	90°
β	104.555 ± 0.002°
γ	90°
Cell volume	846.99 ± 0.05 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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