Crystallography Open Database

Information card for entry 4073335

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Coordinates	4073335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H22 B F21 N2 Zr
Calculated formula	C50 H22 B F21 N2 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	12.5777 ± 0.0012 Å
b	13.86 ± 0.003 Å
c	17.955 ± 0.002 Å
α	98.313 ± 0.013°
β	104.66 ± 0.009°
γ	116.4 ± 0.02°
Cell volume	2590.2 ± 0.9 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	0.0851
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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