Information card for entry 4087098

Structure parameters

• Formula: C66 H103 N O2 Si Ti
• Calculated formula: C66 H103 N O2 Si Ti
• SMILES: [Ti]12345(OC6([C@@H](N1[Si](C)(C)C)c1ccccc1)CCC(CC6)C(C)(C)C)(OC1(CCC(CC1)C(C)(C)C)[C@H]1C(=CC=C1)C1C6CC7CC1CC(C6)C7)[c]1([cH]2[cH]3[cH]4[cH]51)C1C2CC3CC1CC(C2)C3.CCCCCC
• 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: 11.8512 ± 0.001 Å
• b: 20.3693 ± 0.0018 Å
• c: 12.3394 ± 0.0011 Å
• α: 90°
• β: 101.05 ± 0.0018°
• γ: 90°
• Cell volume: 2923.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No