Information card for entry 7043221

Structure parameters

• Formula: C98 H72 Cl4 N4 O8 Ti2
• Calculated formula: C98 H72 Cl4 N4 O8 Ti2
• SMILES: c1c(c2c3c(ccc2)c2c4O[Ti]56(O3)(Oc3c(c7ccccc7)cccc3c3c(O6)c(ccc3)c3ccc(cc3)c3c6O[Ti]78([NH2]c9ccccc9[NH2]7)(Oc7c(c9ccc(c4ccc2)cc9)cccc7c2c(O8)c(ccc2)c2ccccc2)Oc2c(c6ccc3)cccc2c2ccccc2)[NH2]c2c([NH2]5)cccc2)cccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Titanium(iv)-based helicates incorporating the ortho-phenylenediamine ligand: a structural and a computational investigation
• Authors of publication: Baradel, Nathalie; Mobian, Pierre; Khalil, Georges; Henry, Marc
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.2302 ± 0.0004 Å
• b: 19.095 ± 0.0006 Å
• c: 20.3691 ± 0.001 Å
• α: 112.394 ± 0.002°
• β: 98.802 ± 0.002°
• γ: 103.443 ± 0.001°
• Cell volume: 4457.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1357
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2294
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No