Information card for entry 7017086

Structure parameters

• Common name: (An2N{NMe}salan)Ti(OCMe2CO2)
• Chemical name: [N,N'-Dimethyl-N,N'-bis-(2-oxido-5-(di-(4-methoxyphenyl)amino)benzyl)- ethylenediamine]titanium(IV) α-oxyisobutyrate
• Formula: C50 H54 N4 O9 Ti
• Calculated formula: C50 H54 N4 O9 Ti
• SMILES: [Ti]1234(Oc5c(C[N]3(C)CC[N]4(C)Cc3c(O1)ccc(N(c1ccc(OC)cc1)c1ccc(OC)cc1)c3)cc(N(c1ccc(OC)cc1)c1ccc(OC)cc1)cc5)OC(C(=O)O2)(C)C
• Title of publication: Redox-active tetrahydrosalen (salan) complexes of titanium.
• Authors of publication: Quiroz-Guzman, Mauricio; Oliver, Allen G.; Loza, Andrew J.; Brown, Seth N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 43
• Pages of publication: 11458 - 11468
• a: 12.703 ± 0.002 Å
• b: 13.811 ± 0.002 Å
• c: 14.969 ± 0.003 Å
• α: 69.74 ± 0.002°
• β: 79.478 ± 0.002°
• γ: 73.082 ± 0.002°
• Cell volume: 2347.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No