Information card for entry 4068667

Structure parameters

• Formula: C24 H30 N2 O4 Ti
• Calculated formula: C24 H30 N2 O4 Ti
• SMILES: [Ti]123456([n]7c(CO2)cccc7CO1)(OCc1nc(ccc1)CO)[c]1([c]3([c]4([c]5([c]61C)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: 7.834 ± 0.005 Å
• b: 12.959 ± 0.007 Å
• c: 21.517 ± 0.012 Å
• α: 90°
• β: 94.423 ± 0.011°
• γ: 90°
• Cell volume: 2178 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.2015
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No