Information card for entry 7013430

Structure parameters

• Common name: Compound 2a
• Formula: C21 H26 Cl3 N O2 Ti
• Calculated formula: C21 H26 Cl3 N O2 Ti
• SMILES: [Ti]1(Oc2c(cccc2C(C)(C)C)C=[N]1c1ccccc1)([O]1CCCC1)(Cl)(Cl)Cl
• Title of publication: The synthesis, structure and catalytic activity of mono(salicylaldiminato) titanium complexes
• Authors of publication: Pennington, Dale A.; Hughes, David L.; Bochmann, Manfred; Lancaster, Simon J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 18
• Pages of publication: 3480
• a: 7.385 ± 0.0015 Å
• b: 31.797 ± 0.006 Å
• c: 9.815 ± 0.002 Å
• α: 90°
• β: 102.5 ± 0.03°
• γ: 90°
• Cell volume: 2250.1 ± 0.8 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.1406
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2371
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No