Crystallography Open Database

Information card for entry 4107103

Preview

Coordinates	4107103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H59.5 B Cl0.5 F20 O P Zr
Calculated formula	C69 H59.5 B Cl0.5 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	10.9035 ± 0.0002 Å
b	29.5252 ± 0.0005 Å
c	19.8647 ± 0.0004 Å
α	90°
β	94.231 ± 0.001°
γ	90°
Cell volume	6377.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0743
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107103.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107103.cif
54754	2012-04-29	cif/ Adding structures of 4107103 via cif-deposit CGI script.	4107103.cif