Information card for entry 4065666

Structure parameters

• Formula: C47 H55 N Ti
• Calculated formula: C47 H55 N Ti
• SMILES: [Ti]123456789(NCC(CC=C)(c%10ccccc%10)c%10ccccc%10)([C]%10([CH]1=[CH]2[CH]3=[CH]4%10)=[C]15C2CC3CC(CC1C3)C2)[c]1([cH]9[cH]8[cH]7[cH]61)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: 10.3527 ± 0.0005 Å
• b: 12.7086 ± 0.0006 Å
• c: 15.6582 ± 0.0007 Å
• α: 73.898 ± 0.003°
• β: 82.947 ± 0.003°
• γ: 66.625 ± 0.003°
• Cell volume: 1816.67 ± 0.16 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: 0.09
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No