Crystallography Open Database

Information card for entry 4066374

Preview

Coordinates	4066374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 N2 O2 Zr
Calculated formula	C40 H50 N2 O2 Zr
SMILES	[Zr]12([O]=C(N1c1c(cccc1C)C)C(C)(C)C)([O]=C(N2c1c(cccc1C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
Title of publication	Synthesis, Structure, and Insertion Reactivity of Zirconium and Hafnium Amidate Benzyl Complexes
Authors of publication	Thomson, Robert K.; Schafer, Laurel L.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	16
Pages of publication	3546
a	9.719 ± 0.002 Å
b	12.169 ± 0.003 Å
c	16.612 ± 0.004 Å
α	72.624 ± 0.01°
β	85.866 ± 0.011°
γ	76.118 ± 0.01°
Cell volume	1820.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1359
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178555 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/63.	4066374.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066374.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066374.cif
33874	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066374, 4066375, 4066376, 4066377, 4066378 via cif-deposit CGI script.	4066374.cif