Information card for entry 1515435

Structure parameters

• Common name: (Hox)Ti(O2C12H4Me4) . CD2Cl2
• Chemical name: (2,2'-Biphenylbis(N-methylacetohydroxamato))- (3,3',5,5'-tetramethylbiphenyl-2,2'-diolato)titanium(IV) deuterodichloromethane solvate
• Formula: C35 H34 Cl2 D2 N2 O6 Ti
• Calculated formula: C35 H36 Cl2 N2 O6 Ti
• SMILES: [Ti]1234([O]=C(N(O1)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
• 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: 12.3148 ± 0.0013 Å
• b: 13.2234 ± 0.0014 Å
• c: 20.372 ± 0.002 Å
• α: 90°
• β: 94.795 ± 0.0016°
• γ: 90°
• Cell volume: 3305.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No