Information card for entry 7039189

Structure parameters

• Formula: C140 H108 Cl12 N8 O28 Ti10
• Calculated formula: C140 H108 Cl12 N8 O28 Ti10
• SMILES: c12c(cccc1)O[Ti]1345[O]6[Ti]78([n]9ccc(cc9)c9ccccc9)(O[Ti]9%10%11([O]4[Ti]4%12%13([n]%14ccc(cc%14)c%14ccccc%14)[O]1[Ti]1([n]%14ccc(cc%14)c%14ccccc%14)(O[Ti]%14%15%16([O]3[Ti]36([n]6ccc(cc6)c6ccccc6)([O]8c6c(O7)cccc6)[O]%10[Ti]67([O]%14[Ti]8([n]%10ccc(cc%10)c%10ccccc%10)(O3)(Oc3c(cccc3)O6)Oc3c(cccc3)[O]%168)([O]9[Ti]3([n]6ccc(cc6)c6ccccc6)(O%13)(Oc6c(cccc6)O7)Oc6c(cccc6)[O]%113)[O]%12%15)[n]3ccc(cc3)c3ccccc3)(Oc3c(cccc3)O5)Oc3c(cccc3)[O]41)[n]1ccc(cc1)c1ccccc1)O2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Titanium oxo-clusters derivatized from the Ti10O12(cat)8(py)8 complex: structural investigation and spectroscopic studies of light absorption.
• Authors of publication: Chaumont, Clément; Chaumont, Alain; Kyritsakas, Nathalie; Mobian, Pierre; Henry, Marc
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8760 - 8769
• a: 29.1802 ± 0.001 Å
• b: 29.1802 ± 0.001 Å
• c: 16.145 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13747.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1803
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No