Information card for entry 4329819

Structure parameters

• Formula: C45 H39 Li N9 Ti
• Calculated formula: C45 H39 Li N9 Ti
• Title of publication: Synthetic Approaches to (smif)2Ti (smif = 1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation
• Authors of publication: Brenda A. Frazier; Peter T. Wolczanski; Ivan Keresztes; Serena DeBeer; Emil B. Lobkovsky; Aaron W. Pierpont; Thomas R. Cundari
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8177 - 8186
• a: 10.5641 ± 0.0005 Å
• b: 10.7536 ± 0.0005 Å
• c: 17.1299 ± 0.0009 Å
• α: 88.685 ± 0.002°
• β: 78.42 ± 0.002°
• γ: 82.808 ± 0.002°
• Cell volume: 1891.38 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No