Information card for entry 4105999

Structure parameters

• Formula: C30 H49 Cl2 F6 P Sn2 Ti
• Calculated formula: C30 H49 Cl2 F6 P Sn2 Ti
• SMILES: [Ti]123456789%10%11%12[cH]%13[c]4([Sn]([Sn]([C]%14%12=[CH]5[CH]6=[CH]7[CH]8=[CH]9[CH]%10=[CH]%11%14)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[cH]3[cH]2[cH]1%13.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Selective Dilithiation of [Ti(η5-C5H5)(η8-C8H8)] and Subsequent Conversion into Neutral and Cationic ansa-Complexes
• Authors of publication: Holger Braunschweig; Marco Fuss; Thomas Kupfer; Krzysztof Radacki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5780 - 5783
• a: 14.1403 ± 0.0014 Å
• b: 15.4363 ± 0.0015 Å
• c: 18.3855 ± 0.0019 Å
• α: 107.964 ± 0.004°
• β: 107.45 ± 0.004°
• γ: 91.856 ± 0.004°
• Cell volume: 3607.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No