Information card for entry 4105390

Structure parameters

• Formula: C28 H29 Au Cl O P Ti
• Calculated formula: C28 H29 Au Cl O P Ti
• SMILES: [Au]([P]([c]12[cH]3[Ti]456789%10%111([cH]1[cH]4[cH]5[cH]6[cH]7[cH]8[cH]91)[cH]2[cH]%10[cH]3%11)(c1ccccc1)c1ccccc1)Cl.O1CCCC1
• 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: 10.2073 ± 0.0002 Å
• b: 13.3413 ± 0.0002 Å
• c: 18.5216 ± 0.0004 Å
• α: 90°
• β: 91.036 ± 0.002°
• γ: 90°
• Cell volume: 2521.83 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No