Information card for entry 4079665

Structure parameters

• Formula: C29 H31 P Ti
• Calculated formula: C29 H31 P Ti
• SMILES: [Ti]123456789%10(C%11([CH]1=[CH]2[CH]3=[CH]4[CH]5=[CH]6%11)P(c1ccccc1)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: 9.5814 ± 0.0008 Å
• b: 10.8494 ± 0.0008 Å
• c: 12.35 ± 0.0008 Å
• α: 101.232 ± 0.006°
• β: 92.962 ± 0.006°
• γ: 110.184 ± 0.006°
• Cell volume: 1172 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No