Information card for entry 4087092

Structure parameters

• Formula: C47 H45 N Ti
• Calculated formula: C47 H45 N Ti
• SMILES: [Ti]123456789(N(C)c%10ccccc%10)([C]%10([CH]1=[CH]2[CH]3=[CH]4%10)=[C]5(c1ccc(cc1)C)c1ccc(cc1)C)[c]1([cH]6[cH]7[cH]8[cH]91)C(c1ccc(cc1)C)c1ccc(cc1)C
• 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: 8.6572 ± 0.0002 Å
• b: 18.3541 ± 0.0004 Å
• c: 23.1244 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3674.35 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No