Crystallography Open Database

Information card for entry 4107108

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Structure parameters

Formula	C66 H64.5 B Cl0.5 F20 O2 P Zr
Calculated formula	C66 H64.5 B Cl0.5 F20 O2 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	10.6515 ± 0.0002 Å
b	16.8318 ± 0.0003 Å
c	17.9615 ± 0.0003 Å
α	95.449 ± 0.001°
β	104.148 ± 0.001°
γ	93.935 ± 0.001°
Cell volume	3094.32 ± 0.1 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	0.0485
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4107108.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107108.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107108.cif
54759	2012-04-29	cif/ Adding structures of 4107108 via cif-deposit CGI script.	4107108.cif