Crystallography Open Database

Information card for entry 4107097

Preview

Coordinates	4107097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H57 B Cl F20 O P Zr
Calculated formula	C64 H57 B Cl 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	10.7459 ± 0.0004 Å
b	16.2778 ± 0.0006 Å
c	17.4964 ± 0.0007 Å
α	94.685 ± 0.002°
β	99.974 ± 0.002°
γ	95.389 ± 0.002°
Cell volume	2985.9 ± 0.2 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	0.1008
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.2049
Weighted residual factors for all reflections included in the refinement	0.2189
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4107097.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107097.cif
54748	2012-04-29	cif/ Adding structures of 4107097 via cif-deposit CGI script.	4107097.cif