Information card for entry 4333402

Structure parameters

• Chemical name: di-mu-Oxo-bis(4-(3,3-dimethylbutanoyl-3-methyl-1-phenyl)pyrazolon- 5-ato-O,O')-ethoxy-titanium(iv)
• Formula: C68 H86 N8 O11 Ti2
• Calculated formula: C68 H86 N8 O11 Ti2
• SMILES: O([Ti]12(O[Ti]34(OCC)(Oc5c(c(nn5c5ccccc5)C)C(CC(C)(C)C)=[O]3)Oc3c(c(nn3c3ccccc3)C)C(CC(C)(C)C)=[O]4)(Oc3c(c(nn3c3ccccc3)C)C(CC(C)(C)C)=[O]1)[O]=C(c1c(n(nc1C)c1ccccc1)O2)CC(C)(C)C)CC
• Title of publication: Synthesis, molecular structure (X-ray and DFT), and solution behavior of titanium 4-Acyl-5-pyrazolonates. Correlations with related antitumor beta-diketonato derivatives.
• Authors of publication: Caruso, Francesco; Pettinari, Claudio; Marchetti, Fabio; Natanti, Paolo; Phillips, Christine; Tanski, Joseph; Rossi, Miriam
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7553 - 7560
• a: 25.298 ± 0.003 Å
• b: 13.1985 ± 0.0014 Å
• c: 22.0359 ± 0.0019 Å
• α: 90°
• β: 108.744 ± 0.002°
• γ: 90°
• Cell volume: 6967.5 ± 1.3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No