Crystallography Open Database

Information card for entry 4082084

4082083 << 4082084 >> 4082085

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Structure parameters

Formula	C49 H29 B Cl3 F15 N O P Zr
Calculated formula	C49 H29 B Cl3 F15 N O P Zr
SMILES	[Zr]12345678([cH]9[cH]5[cH]6[cH]7[cH]19)(Cl)(O/C(=N\c1ccccc1)[P+](C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]81.C(Cl)Cl
Title of publication	Reactions of (Diphenylphosphinomethyl)zirconocene Chloride with B(C6F5)3: Competition between P/B and P/Zr+Frustrated Lewis Pair Reactions
Authors of publication	Xu, Xin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7306
a	12.8629 ± 0.0002 Å
b	12.9604 ± 0.0003 Å
c	14.1655 ± 0.0003 Å
α	85.885 ± 0.001°
β	83.148 ± 0.001°
γ	86.222 ± 0.001°
Cell volume	2334.67 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.1815
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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