Information card for entry 4079672

Structure parameters

• Formula: C23 H26 Ti
• Calculated formula: C23 H26 Ti
• SMILES: [Ti]123456789%10([c]%11([cH]1[cH]2[cH]3[cH]4[cH]5[cH]6%11)c1ccccc1)[c]1([c]7([c]8([c]9([c]%101C)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: 16.4511 ± 0.0004 Å
• b: 9.0162 ± 0.0002 Å
• c: 24.5164 ± 0.0006 Å
• α: 90°
• β: 91.091 ± 0.002°
• γ: 90°
• Cell volume: 3635.77 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No