Information card for entry 4073148

Structure parameters

• Formula: C58 H64 B N2 O5 Ti2
• Calculated formula: C58 H64 B N2 O5 Ti2
• SMILES: [Ti]123456([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)([n]1c(CO5)cccc1CO6)O[Ti]123456([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)[n]1c(CO5)cccc1CO6.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cationic Titanium Complexes Containing Alkoxide and Carboxylate Pincer Ligands; Noninnocent Role of the Anionic Moieties in Their Reactivity
• Authors of publication: Fandos, Rosa; Gallego, Beatriz; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar; Pastor, Cesar
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 2896
• a: 12.3221 ± 0.0006 Å
• b: 13.4653 ± 0.0006 Å
• c: 18.9223 ± 0.0009 Å
• α: 87.364 ± 0.002°
• β: 79.293 ± 0.002°
• γ: 89.547 ± 0.002°
• Cell volume: 3081.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No