Crystallography Open Database

Information card for entry 4076390

Preview

Coordinates	4076390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.5 H33 Cl2 O2.5 Si4 Zr
Calculated formula	C18 H30 Cl2 O2 Si4 Zr
SMILES	[Zr]123456789(Cl)(Cl)[c]%10%11[cH]4[c]3([Si](O[Si]([c]36[cH]5[c]9([Si](O[Si]%10(C)C)(C)C)[cH]8[cH]73)(C)C)(C)C)[cH]2[cH]1%11
Title of publication	1,3-Double Siloxo-Bridged Zirconium Metallocene for Propene and 1-Hexene Regioselective Oligomerization
Authors of publication	Londaitsbehere, Addis; Cuenca, Tomás; Mosquera, Marta E.G.; Cano, Jesús; Milione, Stefano; Grassi, Alfonso
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	2108
a	13.4 ± 0.003 Å
b	15.493 ± 0.002 Å
c	14.738 ± 0.002 Å
α	90°
β	110.416 ± 0.012°
γ	90°
Cell volume	2867.5 ± 0.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.1293
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4076390.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076390.cif
51941	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076390 via cif-deposit CGI script.	4076390.cif