Crystallography Open Database

Information card for entry 4066280

Preview

Coordinates	4066280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H59 N5 O2 Zr
Calculated formula	C47 H59 N5 O2 Zr
SMILES	C1(=[N]2c3cccc(c3c3c([N]4[Zr]2(Cc2ccccc2)([n]2ccccc2)(O1)(Cc1ccccc1)OC=4N(C(C)C)C(C)C)cccc3C)C)N(C(C)C)C(C)C
Title of publication	Zirconium Alkyl Complexes Supported by Ureate Ligands: Synthesis, Characterization, and Precursors to Metal−Element Multiple Bonds†
Authors of publication	Leitch, David C.; Schafer, Laurel L.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	21
Pages of publication	5162
a	15.151 ± 0.002 Å
b	18.936 ± 0.003 Å
c	15.576 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4468.7 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
178554 (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 4/06/62.	4066280.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066280.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066280.cif
33847	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066279, 4066280, 4066281, 4066282, 4066283, 4066284, 4066285 via cif-deposit CGI script.	4066280.cif