Information card for entry 4074498

Structure parameters

• Formula: C31 H28 F12 N4 Ti
• Calculated formula: C31 H28 F12 N4 Ti
• SMILES: [Ti]12345(N6[C]5(=[CH]4[CH]3=[C]26C(C)(C)c2n1c(cc2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(N(C)C)N(C)C
• Title of publication: Synthesis, Structure, and Hydroamination Kinetics of (2,2‘-Diaryldipyrrolylmethane)- and Bis(2-arylpyrrolyl)titanium Complexes
• Authors of publication: Swartz, Douglas L.; Odom, Aaron L.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 6125
• a: 12.602 ± 0.01 Å
• b: 12.626 ± 0.011 Å
• c: 12.793 ± 0.011 Å
• α: 78.106 ± 0.014°
• β: 64.44 ± 0.012°
• γ: 62.658 ± 0.012°
• Cell volume: 1631 ± 2 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No