Information card for entry 4105388

Structure parameters

• Formula: C21 H34 Li N3 Ti
• Calculated formula: C21 H34 Li N3 Ti
• SMILES: [Ti]123456789%10(C%11[CH]6=[CH]5[CH]4=[CH]3[CH]2=[CH]1%11)[c]1([cH]%10[cH]9[cH]8[cH]71)[Li]12[N](C)(C)CC[N]1(C)CC[N]2(C)C
• Title of publication: Selective Lithiation and Phosphane-Functionalization of [(η7-C7H7)Ti(η5-C5H5)] (Troticene) and Its Use for the Preparation of Early-Late Heterobimetallic Complexes
• Authors of publication: Swagat K. Mohapatra; Susanne Büschel; Constantin Daniliuc; Peter G. Jones; Matthias Tamm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17014 - 17023
• a: 20.9957 ± 0.0004 Å
• b: 7.9976 ± 0.0002 Å
• c: 12.6211 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2119.27 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No