Crystallography Open Database

Information card for entry 4344722

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Structure parameters

Formula	C47 H64 N8 O2 Ti
Calculated formula	C47 H64 N8 O2 Ti
SMILES	[Ti]12(OC(=[N]2c2ccccc2)N(C)C)(OC(=[N]1c1ccccc1)N(C)C)(N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(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	22.408 ± 0.0004 Å
b	12.0454 ± 0.0003 Å
c	37.5938 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	10147.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1664
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
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.	4344722.cif
175591	2016-02-04	cif/ Adding structures of 4344722 via cif-deposit CGI script.	4344722.cif