Information card for entry 4105391

Structure parameters

• Formula: C48 H42 Au Cl P2 Ti2
• Calculated formula: C48 H42 Au Cl P2 Ti2
• SMILES: [P]([Au](Cl)[P]([c]12[cH]3[Ti]456789%10%111([cH]1[cH]4[cH]5[cH]6[cH]7[cH]8[cH]91)[cH]3[cH]%10[cH]2%11)(c1ccccc1)c1ccccc1)([c]12[cH]3[Ti]456789%10%111([cH]1[cH]4[cH]5[cH]6[cH]7[cH]8[cH]91)[cH]3[cH]%10[cH]2%11)(c1ccccc1)c1ccccc1
• 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: 25.8727 ± 0.001 Å
• b: 8.2464 ± 0.0002 Å
• c: 20.6849 ± 0.0008 Å
• α: 90°
• β: 118.242 ± 0.004°
• γ: 90°
• Cell volume: 3887.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No