Crystallography Open Database

Information card for entry 4063540

Preview

Coordinates	4063540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H48 N2 O2 Ti
Calculated formula	C41 H48 N2 O2 Ti
SMILES	[Ti]12(Oc3c(cc(cc3CN3C=2N(C=C3)Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
Title of publication	Titanium Complexes Bearing Bisaryloxy-N-heterocyclic Carbenes: Synthesis, Reactivity, and Ethylene Polymerization Study
Authors of publication	Zhang, Dao; Liu, Nan
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	2
Pages of publication	499 - 505
a	14.831 ± 0.006 Å
b	15.919 ± 0.007 Å
c	16.986 ± 0.007 Å
α	110.203 ± 0.007°
β	93.968 ± 0.005°
γ	101.361 ± 0.006°
Cell volume	3649 ± 3 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209828 (current)	2018-08-17	cif/4/ Updating bibliography in entries 4063540-4063544, 4082273-4082274. Marking entries 4082273, 4082274 as duplicates of entries 4063540, 4063541.	4063540.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4063540.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063540.cif
56237	2012-05-09	smi/4 Adding miscelaneous SMILES in subdir 4	4063540.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063540.cif
24356	2011-08-21	../uploads/cif-deposit/cod/cif Adding structures of 4063540 via cif-deposit CGI script.	4063540.cif