Crystallography Open Database

Information card for entry 4344725

Preview

Coordinates	4344725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H77 N9 S3 Ti
Calculated formula	C61 H77 N9 S3 Ti
SMILES	[Ti]12(SC(=N\c3ccccc3)/N(C)C)(SC(=[N]1c1ccccc1)N(C)C)(SC(=[N]2c1ccccc1)N(C)C)N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1
Title of publication	Imidazolin-2-iminato Ligand-Supported Titanium Complexes as Catalysts for the Synthesis of Urea Derivatives.
Authors of publication	Naktode, Kishor; Das, Suman; Bhattacharjee, Jayeeta; Nayek, Hari Pada; Panda, Tarun K.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1142 - 1153
a	13.4653 ± 0.001 Å
b	22.6102 ± 0.0009 Å
c	21.032 ± 0.0019 Å
α	90°
β	112.722 ± 0.007°
γ	90°
Cell volume	5906.3 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0817
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
175594 (current)	2016-02-04	cif/ Adding structures of 4344725 via cif-deposit CGI script.	4344725.cif