Information card for entry 4105389

Structure parameters

• Formula: C29 H21 Mo O5 P Ti
• Calculated formula: C29 H21 Mo O5 P Ti
• SMILES: [Ti]123456789%10([CH]%11=[CH]1[CH]2=[CH]3[CH]4=[CH]5C6%11)[c]1([P]([Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(c2ccccc2)c2ccccc2)[cH]7[cH]8[cH]9[cH]%101
• 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: 31.9896 ± 0.0004 Å
• b: 10.02607 ± 0.0001 Å
• c: 17.1398 ± 0.0002 Å
• α: 90°
• β: 107.582 ± 0.0012°
• γ: 90°
• Cell volume: 5240.45 ± 0.11 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: 0.0334
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No