Information card for entry 1515433

Structure parameters

• Common name: (Hob)Ti(O2C12H4Me4) . CDCl3
• Chemical name: (2'-(4-p-tolyl-2,4-butanedionato)-biphenyl-2-N-methylacetohydroxamato)- (3,3',5,5'-tetramethylbiphenyl-2,2'-diolato)titanium(IV) deuteriochloroform solvate
• Formula: C43 H39 Cl3 D N O6 Ti
• Calculated formula: C43 H40 Cl3 N O6 Ti
• SMILES: [Ti]1234(OC(=CC(=[O]1)c1ccc(cc1)C)Cc1c(cccc1)c1c(CC(=[O]2)N(O3)C)cccc1)Oc1c(cc(cc1C)C)c1c(O4)c(cc(c1)C)C.C(Cl)(Cl)Cl
• Title of publication: Gauging electronic dissymmetry in bis-chelates of titanium(iv) using sterically and electronically variable 2,2′-biphenoxides
• Authors of publication: Kongprakaiwoot, Natcharee; Quiroz-Guzman, Mauricio; Oliver, Allen G.; Brown, Seth N.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 331
• a: 12.0648 ± 0.0005 Å
• b: 12.6467 ± 0.0005 Å
• c: 14.4497 ± 0.0014 Å
• α: 109.368 ± 0.0014°
• β: 96.4954 ± 0.0015°
• γ: 106.998 ± 0.0017°
• Cell volume: 1934.4 ± 0.2 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No