Crystallography Open Database

Information card for entry 4107106

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Structure parameters

Formula	C67 H64 B Cl F21 O P Zr
Calculated formula	C67 H64 B Cl F21 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	10.7652 ± 0.0012 Å
b	16.937 ± 0.0017 Å
c	17.8214 ± 0.0019 Å
α	93.034 ± 0.006°
β	102.341 ± 0.006°
γ	95.1 ± 0.006°
Cell volume	3153.1 ± 0.6 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	0.1401
Residual factor for significantly intense reflections	0.129
Weighted residual factors for significantly intense reflections	0.2918
Weighted residual factors for all reflections included in the refinement	0.298
Goodness-of-fit parameter for all reflections included in the refinement	1.217
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.	4107106.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4107106.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107106.cif
54757	2012-04-29	cif/ Adding structures of 4107106 via cif-deposit CGI script.	4107106.cif