Information card for entry 4065669

Structure parameters

• Formula: C47 H53 N3 Ti
• Calculated formula: C47 H53 N3 Ti
• SMILES: [Ti]12345678(=NN(c9ccccc9)c9ccccc9)([n]9ccccc9)([c]9([cH]1[cH]2[cH]3[cH]49)C1C2CC3CC1CC(C2)C3)[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: 12.2755 ± 0.0004 Å
• b: 13.1717 ± 0.0005 Å
• c: 23.3612 ± 0.0008 Å
• α: 90°
• β: 99.8 ± 0.002°
• γ: 90°
• Cell volume: 3722.1 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No