Information card for entry 4065663

Structure parameters

• Formula: C60 H68 N2 Ti
• Calculated formula: C59.99 H68 N2 Ti
• SMILES: [Ti]12345678(Nc9ccc(cc9)C)(Nc9ccc(cc9)C)([c]9([cH]4[cH]3[cH]2[cH]19)C(c1ccc(cc1)C)c1ccc(cc1)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(c1ccc(cc1)C)c1ccc(cc1)C.CCCCCC
• 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: 14.3597 ± 0.0012 Å
• b: 20.5396 ± 0.0016 Å
• c: 17.2165 ± 0.001 Å
• α: 90°
• β: 97.327 ± 0.008°
• γ: 90°
• Cell volume: 5036.4 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.1825
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.54
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No