Crystallography Open Database

Information card for entry 4344727

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Structure parameters

Formula	C30 H60 N8 Ti
Calculated formula	C30 H60 N8 Ti
SMILES	[Ti]1(N(C)C)(N(C)C)([N](=C(N1C1CCCCC1)N(C)C)C1CCCCC1)N=C1N(C=CN1C(C)(C)C)C(C)(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	16.4234 ± 0.001 Å
b	9.6163 ± 0.0003 Å
c	21.2742 ± 0.0007 Å
α	90°
β	92.015 ± 0.004°
γ	90°
Cell volume	3357.8 ± 0.3 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	0.0447
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4344727.cif
175596	2016-02-04	cif/ Adding structures of 4344727 via cif-deposit CGI script.	4344727.cif