Crystallography Open Database

Information card for entry 4069684

Preview

Coordinates	4069684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Cl2 O2 Zr
Calculated formula	C29 H32 Cl2 O2 Zr
SMILES	[Zr]12345678(Cl)(Cl)([c]9%10[c]4([cH]3[c]2([cH]1%10)C)cccc9c1ccc(cc1)C(=O)OCC)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
Title of publication	Palladium-Catalyzed Cross-Coupling Reactions of Bromo-Substituted Group 4 Metallocenes
Authors of publication	Ryabov, Alexey N.; Izmer, Vyatcheslav V.; Tzarev, Alexey A.; Uborsky, Dmitry V.; Asachenko, Andrey F.; Nikulin, Mikhail V.; Canich, Jo Ann M.; Voskoboynikov, Alexander Z.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	13
Pages of publication	3614
a	12.2302 ± 0.0006 Å
b	26.285 ± 0.0014 Å
c	8.1067 ± 0.0004 Å
α	90°
β	91.663 ± 0.001°
γ	90°
Cell volume	2605 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0622
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
178585 (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 4/06/96.	4069684.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069684.cif
40389	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069684, 4069685 via cif-deposit CGI script.	4069684.cif