Information card for entry 4306789

Structure parameters

• Common name: (Hob)Ti(OCH2CMe2CO2)
• Chemical name: (Biphenyl-2'-(4''-p-tolyl-2'',4''-butanedionato)-2-(N-methylacetohydroxamato)) (2,2-dimethyl-3-oxypropionato)titanium(IV)
• Formula: C31 H31 N O7 Ti
• Calculated formula: C31 H31 N O7 Ti
• SMILES: [Ti]1234(OC(=CC(=[O]1)c1ccc(cc1)C)Cc1c(cccc1)c1c(CC(=[O]2)N(O3)C)cccc1)OC(=O)C(CO4)(C)C
• Title of publication: Tetradentate Bis(hydroxamate) and Hydroxamate-Diketonate Ligands and Their Titanium(IV) Complexes
• Authors of publication: Natcharee Kongprakaiwoot; Bruce C. Noll; Seth N. Brown
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11902 - 11909
• a: 14.5051 ± 0.0006 Å
• b: 11.2042 ± 0.0004 Å
• c: 16.9288 ± 0.0006 Å
• α: 90°
• β: 95.254 ± 0.002°
• γ: 90°
• Cell volume: 2739.68 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No