Crystallography Open Database

Information card for entry 4082085

4082084 << 4082085 >> 4082086

Preview

Coordinates	4082085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H28 B Cl F15 O P Zr
Calculated formula	C48 H28 B Cl F15 O P Zr
SMILES	[Zr]12345678(Cl)(C[P+](C(O[B](c9c(F)c(F)c(F)c(F)c9F)(c9c(F)c(F)c(F)c(F)c9F)c9c(F)c(F)c(F)c(F)c9F)c9ccccc9)(c9ccccc9)c9ccccc9)([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	12.9507 ± 0.0001 Å
b	20.2862 ± 0.0003 Å
c	18.9185 ± 0.0002 Å
α	90°
β	97.79 ± 0.001°
γ	90°
Cell volume	4924.41 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4082085.cif
92159	2014-01-12	cif/ Adding structures of 4082082, 4082083, 4082084, 4082085, 4082086 via cif-deposit CGI script.	4082085.cif