Information card for entry 4068665

Structure parameters

• Formula: C17 H22 Cl N O2 Ti
• Calculated formula: C17 H22 Cl N O2 Ti
• SMILES: [Ti]123456(Cl)([n]7c(CO1)cccc7CO2)[c]1([c]6([c]5([c]4([c]31C)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: 14.4274 ± 0.001 Å
• b: 8.2811 ± 0.0005 Å
• c: 14.4114 ± 0.0008 Å
• α: 90°
• β: 109.024 ± 0.003°
• γ: 90°
• Cell volume: 1627.76 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.106
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No