Crystallography Open Database

Information card for entry 4071353

Preview

Coordinates	4071353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38 Cl5 N5 Ti
Calculated formula	C35 H38 Cl5 N5 Ti
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ti](Nc1c(cccc1Cl)Cl)(=Nc1c(cccc1Cl)Cl)([NH](C)C)Cl
Title of publication	Routes to New N-Heterocyclic Carbene Titanium(IV) Imido Complexes
Authors of publication	Lorber, Christian; Vendier, Laure
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	12
Pages of publication	2774
a	12.117 ± 0.0008 Å
b	10.836 ± 0.0007 Å
c	14.5802 ± 0.0009 Å
α	90°
β	111.287 ± 0.006°
γ	90°
Cell volume	1783.8 ± 0.2 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1895
Weighted residual factors for all reflections included in the refinement	0.2093
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178602 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/13.	4071353.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071353.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071353.cif
43162	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071347, 4071348, 4071349, 4071350, 4071351, 4071352, 4071353 via cif-deposit CGI script.	4071353.cif