Information card for entry 4344725

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 ų
• 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 Fobs: No