Information card for entry 4068668

Structure parameters

• Formula: C18 H27 N O Ti
• Calculated formula: C18 H27 N O Ti
• SMILES: [Ti]12345([n]6c(CO1)cccc6)(C)(C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Can Related Pyridine−Alkoxide Titanium Complexes Adopt Different Geometries? A Combined Experimental and Theoretical Study
• Authors of publication: Fandos, Rosa; Gallego, Beatriz; López-Solera, María Isabel; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar; van Mourik, Tanja
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1329
• a: 8.6608 ± 0.0018 Å
• b: 15.027 ± 0.003 Å
• c: 13.301 ± 0.003 Å
• α: 90°
• β: 99.634 ± 0.004°
• γ: 90°
• Cell volume: 1706.7 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.1142
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No