Crystallography Open Database

Information card for entry 4073333

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Coordinates	4073333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52.5 H29 B F18 N Zr
Calculated formula	C52.5 H29 B F18 N Zr
Title of publication	CC and CN Coupling of Nitriles Mediated by B(C6F5)3and Cp2ZrPh2
Authors of publication	Choukroun, Robert; Lorber, Christian; Vendier, Laure
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	15
Pages of publication	3784
a	11.8872 ± 0.0012 Å
b	14.1704 ± 0.0014 Å
c	14.228 ± 0.0016 Å
α	89.479 ± 0.013°
β	74.665 ± 0.013°
γ	75.927 ± 0.012°
Cell volume	2238 ± 0.4 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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