Information card for entry 7040846

Structure parameters

• Formula: C30 H36 N4 P2 Se2 Ti
• Calculated formula: C30 H36 N4 P2 Se2 Ti
• SMILES: [Ti]12([Se]P(=[N]1CCN2P(=[Se])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N(C)C)N(C)C
• Title of publication: Hydroamination of carbodiimides, isocyanates, and isothiocyanates by a bis(phosphinoselenoic amide) supported titanium(iv) complex.
• Authors of publication: Bhattacharjee, Jayeeta; Das, Suman; Kottalanka, Ravi K.; Panda, Tarun K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17824 - 17832
• a: 8.954 ± 0.0003 Å
• b: 14.1215 ± 0.001 Å
• c: 14.6424 ± 0.0012 Å
• α: 90°
• β: 120.519 ± 0.005°
• γ: 90°
• Cell volume: 1594.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No