Information card for entry 4065668

Structure parameters

• Formula: C66 H58 N2 Ti
• Calculated formula: C66 H58 N2 Ti
• SMILES: [Ti]12345678(N=C(c9ccccc9)c9ccccc9)(N=C(c9ccccc9)c9ccccc9)([c]9([cH]1[cH]2[cH]3[cH]49)C(c1ccc(cc1)C)c1ccc(cc1)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(c1ccc(cc1)C)c1ccc(cc1)C
• 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: 9.5871 ± 0.0005 Å
• b: 12.7235 ± 0.0007 Å
• c: 21.3444 ± 0.0015 Å
• α: 84.73 ± 0.008°
• β: 85.758 ± 0.007°
• γ: 78.816 ± 0.007°
• Cell volume: 2539.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.779
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No