Information card for entry 4079668

Structure parameters

• Formula: C23 H26 Cl P Ti
• Calculated formula: C23 H26 Cl P Ti
• SMILES: [Ti]123456789%10(C%11(P(Cl)c%12ccccc%12)[CH]1=[CH]2[CH]3=[CH]4[CH]5=[CH]6%11)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C
• 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: 8.8646 ± 0.0002 Å
• b: 11.268 ± 0.0002 Å
• c: 20.0673 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2004.45 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No