Information card for entry 7013431

Structure parameters

• Common name: Compound 3b
• Formula: C23 H30 Cl7 N O Ti2
• Calculated formula: C23 H30 Cl7 N O Ti2
• SMILES: [Ti]123([Cl][Ti]([Cl]1)([Cl]2)(Cl)(Cl)Cl)(Cl)Oc1c(C=[N]3c2c(C(C)C)cccc2C(C)C)cccc1C(C)(C)C
• 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: 9.88 ± 0.001 Å
• b: 19.315 ± 0.001 Å
• c: 15.511 ± 0.006 Å
• α: 90°
• β: 102.8 ± 0.01°
• γ: 90°
• Cell volume: 2886.4 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No