Information card for entry 4344722

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 ų
• 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 Fobs: No