Information card for entry 4068666

Structure parameters

• Formula: C18 H25 N O2 Ti
• Calculated formula: C18 H25 N O2 Ti
• SMILES: [Ti]123456([n]7c(CO5)cccc7CO6)([c]5([c]2([c]1([c]4([c]35C)C)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: 11.702 ± 0.005 Å
• b: 10.447 ± 0.004 Å
• c: 14.589 ± 0.006 Å
• α: 90°
• β: 105.95 ± 0.007°
• γ: 90°
• Cell volume: 1714.9 ± 1.2 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No