Crystallography Open Database

Information card for entry 4082082

4082081 << 4082082 >> 4082083

Preview

Coordinates	4082082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H22 B Cl F15 P Zr
Calculated formula	C41 H22 B Cl F15 P Zr
SMILES	[Zr]12345678([P](C[B](c9c(c(F)c(F)c(c9F)F)F)(c9c(F)c(F)c(F)c(F)c9F)c9c(F)c(c(F)c(F)c9F)F)(c9ccccc9)c9ccccc9)(Cl)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
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	9.4043 ± 0.0002 Å
b	12.2617 ± 0.0002 Å
c	21.7472 ± 0.0005 Å
α	97.484 ± 0.001°
β	100.833 ± 0.001°
γ	106.317 ± 0.002°
Cell volume	2318.83 ± 0.09 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178709 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/20.	4082082.cif
92159	2014-01-12	cif/ Adding structures of 4082082, 4082083, 4082084, 4082085, 4082086 via cif-deposit CGI script.	4082082.cif