Crystallography Open Database

Information card for entry 7117033

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Structure parameters

Formula	C9.66667 H13 Br N4.33333 P
Calculated formula	C9.66667 H13 Br N4.33333 P
SMILES	P1=C2N(C=CN2Cn2cc[n+](C)c12)C.[Br-].C(#N)C
Title of publication	Remarkably stable chelating bis-N-heterocyclic carbene adducts of phosphorus(I) cations
Authors of publication	Justin F. Binder; Ala'aeddeen Swidan; Martin Tang; Jennifer H. Nguyen; Charles L. B. Macdonald
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7741
a	10.1735 ± 0.0003 Å
b	12.6747 ± 0.0004 Å
c	16.2901 ± 0.0005 Å
α	83.778 ± 0.001°
β	72.596 ± 0.001°
γ	73.177 ± 0.001°
Cell volume	1918.05 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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