Information card for entry 4079670

Structure parameters

• Formula: C34 H31 Mo O5 P Ti
• Calculated formula: C34 H31 Mo O5 P Ti
• SMILES: [Mo]([P]([C]12=[CH]3[Ti]456789%10%111([CH]2=[CH]4[CH]5=[CH]6C37)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Mono- and Dilithiation of [(η7-C7H7)Ti(η5-C5Me5)] (Pentamethyltroticene) for the Synthesis of Troticenyl Monophosphanes and [2]Troticenophanes with C‒P and C‒Si Bridges
• Authors of publication: Tagne Kuate, Alain C.; Mohapatra, Swagat K.; Daniliuc, Constantin G.; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 8544
• a: 17.731 ± 0.0008 Å
• b: 9.0707 ± 0.0004 Å
• c: 20.6103 ± 0.001 Å
• α: 90°
• β: 111.788 ± 0.006°
• γ: 90°
• Cell volume: 3078 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No