Information card for entry 7027789

Structure parameters

• Formula: C31 H28 O6 Ti
• Calculated formula: C31 H28 O6 Ti
• SMILES: [Ti]123(Oc4ccc5c(c4Cc4c6c(ccc4O1)cccc6)cccc5)([O]=C(C=C(O3)C)C)[O]=C(C=C(O2)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: 8.2542 ± 0.0013 Å
• b: 22.121 ± 0.004 Å
• c: 14.582 ± 0.002 Å
• α: 90°
• β: 102.34 ± 0.013°
• γ: 90°
• Cell volume: 2601 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.0876
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No