Information card for entry 4087095

Structure parameters

• Formula: C43 H49 N Ti
• Calculated formula: C43 H49 N Ti
• SMILES: [Ti]123456789(N(C9c9ccccc9)c9ccccc9)([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: Reactions of Secondary Amines with Bis(η5:η1-pentafulvene)titanium Complexes: Formation of Titanium Amides and Titanaaziridines
• Authors of publication: Manßen, Manfred; Lauterbach, Nicolai; Woriescheck, Tim; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 867
• a: 10.9353 ± 0.0005 Å
• b: 15.3142 ± 0.0007 Å
• c: 20.2543 ± 0.0008 Å
• α: 90°
• β: 101.848 ± 0.0013°
• γ: 90°
• Cell volume: 3319.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No