Information card for entry 4333401

Structure parameters

• Chemical name: bis(4-(3,3-dimethylbutanoyl-3-methyl-1-phenyl)pyrazolon- 5-ato-O,O')-diethoxy-titanium(iv)
• Formula: C36 H48 N4 O6 Ti
• Calculated formula: C36 H48 N4 O6 Ti
• SMILES: [Ti]12(OCC)(OCC)(Oc3n(nc(c3C(=[O]1)CC(C)(C)C)C)c1ccccc1)Oc1n(nc(c1C(=[O]2)CC(C)(C)C)C)c1ccccc1
• 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: 20.047 ± 0.004 Å
• b: 11.296 ± 0.002 Å
• c: 16.169 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3661.5 ± 1.2 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No