Crystallography Open Database

Information card for entry 4107105

Preview

Coordinates	4107105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H56 B Cl4 F20 O P Zr
Calculated formula	C60 H56 B Cl4 F20 O P Zr
Title of publication	Frustrated Lewis Pairs beyond the Main Group: Synthesis, Reactivity, and Small Molecule Activation with Cationic Zirconocene-Phosphinoaryloxide Complexes
Authors of publication	Andy M. Chapman; Mairi F. Haddow; Duncan F. Wass
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	18463 - 18478
a	10.7053 ± 0.0002 Å
b	16.7854 ± 0.0003 Å
c	18.9334 ± 0.0004 Å
α	64.47 ± 0.001°
β	85.548 ± 0.001°
γ	85.835 ± 0.001°
Cell volume	3057.84 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178817 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/71.	4107105.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107105.cif
54756	2012-04-29	cif/ Adding structures of 4107105 via cif-deposit CGI script.	4107105.cif