Information card for entry 7118424

Structure parameters

• Formula: C36 H40 Cl8 N4 O10 Ti2
• Calculated formula: C36 H40 Cl8 N4 O10 Ti2
• SMILES: CN1C(c2ccccc2)=[O][Ti]234(O[Ti]564(O3)(ON(C)C(c3ccccc3)=[O]5)[O]=C(N(C)O6)c3ccccc3)(O1)[O]=C(N(C)O2)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Molecular titanium-hydroxamate complexes as models for TiO2 surface binding.
• Authors of publication: Brennan, Bradley J.; Chen, Jeffrey; Rudshteyn, Benjamin; Chaudhuri, Subhajyoti; Mercado, Brandon Q.; Batista, Victor S.; Crabtree, Robert H.; Brudvig, Gary W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 14
• Pages of publication: 2972 - 2975
• a: 12.1927 ± 0.0009 Å
• b: 10.0654 ± 0.0008 Å
• c: 19.3484 ± 0.0015 Å
• α: 90°
• β: 102.042 ± 0.007°
• γ: 90°
• Cell volume: 2322.3 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1033
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No