Information card for entry 1515434

Structure parameters

• Common name: (Hob)Ti(O2C12H4[NO2]4) . 2 CHCl3
• Chemical name: (2'-(4-p-tolyl-2,4-butanedionato)-biphenyl-2-N-methylacetohydroxamato)- (3,3',5,5'-tetranitrobiphenyl-2,2'-diolato)titanium(IV) dichloroform solvate
• Formula: C40 H29 Cl6 N5 O14 Ti
• Calculated formula: C40 H29 Cl6 N5 O14 Ti
• SMILES: Cc1ccc(cc1)C1=[O][Ti]234(OC(=C1)Cc1ccccc1c1c(CC(=[O]3)N(O2)C)cccc1)Oc1c(cc(cc1c1c(O4)c(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O.ClC(Cl)Cl.ClC(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: 11.2931 ± 0.0004 Å
• b: 13.344 ± 0.0005 Å
• c: 15.1141 ± 0.0006 Å
• α: 96.792 ± 0.002°
• β: 102.423 ± 0.002°
• γ: 93.434 ± 0.003°
• Cell volume: 2200.11 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No