Information card for entry 4079666

Structure parameters

• Formula: C23 H25 P Ti
• Calculated formula: C23 H25 P Ti
• SMILES: P1(C23[Ti]456789%10%11%12([CH]2=[CH]4[CH]5=[CH]6[CH]7=[CH]38)[c]2([c]9([c]%10([c]%11([c]%122C)C)C)C)C1)c1ccccc1
• 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: 8.6945 ± 0.0002 Å
• b: 16.3391 ± 0.0004 Å
• c: 13.1992 ± 0.0002 Å
• α: 90°
• β: 99.481 ± 0.002°
• γ: 90°
• Cell volume: 1849.47 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No