Information card for entry 7027787

Structure parameters

• Formula: C20 H22 Cl N O4 Ti
• Calculated formula: C20 H22 Cl N O4 Ti
• SMILES: [Ti]123(Cl)([O]=C(C=C(O1)C)C)OCC([N]3=Cc1c(O2)ccc2ccccc12)(C)C
• Title of publication: Reactivity of cis-bis(acetylacetonato)dichlorotitanium(IV) towards hydroxy-containing ligands: isolation and characterisation of products †
• Authors of publication: Rao, P. Venkateshwara; Pulla Rao, Chebrolu; Wegelius, Elina K.; Kolehmainen, Erkki; Rissanen, Kari
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 4469
• a: 8.757 ± 0.001 Å
• b: 16.15 ± 0.008 Å
• c: 27.766 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3927 ± 2 ų
• Cell temperature: 453 ± 2 K
• Ambient diffraction temperature: 453 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.1043
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.167
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No