Crystallography Open Database

Information card for entry 4068992

Preview

Coordinates	4068992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H60 Cl N3 P2 Si Ti
Calculated formula	C26 H60 Cl N3 P2 Si Ti
SMILES	[Ti]12(Cl)(N(C(C)(C)C)[Si]([N]2(CC[P]1(C(C)C)C(C)C)CCP(C(C)C)C(C)C)(C)C)=NC(C)(C)C
Title of publication	Synthesis and Reactivity of Titanium and Zirconium Complexes Supported by a Multidentate Monoanionic [N2P2] Ligand
Authors of publication	Chomitz, Wayne A.; Sutton, Andrew D.; Krinsky, Jamin L.; Arnold, John
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3338
a	18.935 ± 0.003 Å
b	17.017 ± 0.002 Å
c	21.658 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6978.6 ± 1.7 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
178579 (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 4/06/89.	4068992.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068992.cif
40082	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068992 via cif-deposit CGI script.	4068992.cif