Information card for entry 4087094

Structure parameters

• Formula: C49 H49 N Ti
• Calculated formula: C49 H49 N Ti
• SMILES: [Ti]123456789(N(Cc%10ccc(cc%10)C)C)([c]%10([cH]1[cH]2[cH]3[cH]4%10)C(c1ccc(cc1)C)c1ccc(cc1)C)[C]1([CH]5=[CH]6[CH]7=[CH]81)=[C]9(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: 13.342 ± 0.0004 Å
• b: 17.3146 ± 0.0005 Å
• c: 16.3202 ± 0.0005 Å
• α: 90°
• β: 90.3 ± 0.001°
• γ: 90°
• Cell volume: 3770.1 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No