Information card for entry 4065665

Structure parameters

• Formula: C50 H54 N2 Ti
• Calculated formula: C50 H54 N2 Ti
• SMILES: c1(cccc2c1cccc2)N[Ti]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C1C2CC3CC1CC(C2)C3)(Nc1cccc2ccccc12)[c]1([cH]8[cH]7[cH]6[cH]51)C1C2CC3CC1CC(C2)C3
• Title of publication: Bis(η5:η1-pentafulvene)titanium Complexes: Catalysts for Intramolecular Alkene Hydroamination and Reagents for Selective Reactions with N−H Acidic Substrates†
• Authors of publication: Janssen, Thomas; Severin, René; Diekmann, Mira; Friedemann, Marion; Haase, Detlev; Saak, Wolfgang; Doye, Sven; Beckhaus, Rüdiger
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1806
• a: 27.621 ± 0.004 Å
• b: 8.5889 ± 0.001 Å
• c: 16.1 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3819.5 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No