Information card for entry 4344730

Structure parameters

• Formula: C64 H80 N8 Ti
• Calculated formula: C64 H80 N8 Ti
• SMILES: [Ti]1(N=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(N(C)C)(n2cccc2C=[N]1c1c(cccc1C(C)C)C(C)C)n1cccc1/C=N/c1c(cccc1C(C)C)C(C)C.c1(ccccc1)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: 12.5727 ± 0.0005 Å
• b: 13.7458 ± 0.0006 Å
• c: 17.1032 ± 0.0007 Å
• α: 82.253 ± 0.004°
• β: 77.846 ± 0.004°
• γ: 86.308 ± 0.004°
• Cell volume: 2861.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1687
• 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 Fobs: No