Crystallography Open Database

Information card for entry 4339413

Preview

Coordinates	4339413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H51 N3 O Ti Zr
Calculated formula	C27 H51 N3 O Ti Zr
SMILES	[Zr]12345678(O[Ti](N(C)C)(N(C)C)N(C)C)(C)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	Oxygen-bridged hybrid metallocene-nonmetallocene polymetallic catalysts of group 4 metals for bimodal activity in olefin polymerization: synthesis, characterization, and theoretical investigation.
Authors of publication	Mandal, Swadhin K.; Gurubasavaraj, Prabhuodeyara M.; Roesky, Herbert W.; Schwab, Gerald; Stalke, Dietmar; Oswald, Rainer B.; Dolle, Volker
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	24
Pages of publication	10158 - 10167
a	10.6644 ± 0.0005 Å
b	11.631 ± 0.0005 Å
c	12.9048 ± 0.0006 Å
α	89.406 ± 0.001°
β	89.39 ± 0.001°
γ	66.021 ± 0.001°
Cell volume	1462.42 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0241
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
179497 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/94.	4339413.cif
117315	2014-06-14	cif/ Adding structures of 4339413, 4339414 via cif-deposit CGI script.	4339413.cif