Crystallography Open Database

Information card for entry 4344724

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Structure parameters

Formula	C27 H42 N6 Ti
Calculated formula	C27 H42 N6 Ti
SMILES	[Ti](N(C)C)(N(C)C)(N(C)C)N=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C
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	13.6316 ± 0.0003 Å
b	7.9757 ± 0.0003 Å
c	26.6771 ± 0.0008 Å
α	90°
β	95.854 ± 0.002°
γ	90°
Cell volume	2885.25 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0445
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4344724.cif
175593	2016-02-04	cif/ Adding structures of 4344724 via cif-deposit CGI script.	4344724.cif