Information card for entry 7039190

Structure parameters

• Formula: C156 H124 Cl12 N8 O44 Ti10
• Calculated formula: C156 H124 Cl12 N8 O44 Ti10
• SMILES: c12c(cccc1)O[Ti]1345[O]6[Ti]789([n]%10ccc(cc%10)c%10ccc(OC)c(c%10)C=O)O[Ti]%10%11%12([n]%13ccc(cc%13)c%13ccc(c(c%13)C=O)OC)[O]%13[Ti]%14([O]17)([n]1ccc(cc1)c1ccc(OC)c(c1)C=O)(O[Ti]17([n]%15ccc(cc%15)c%15ccc(c(c%15)C=O)OC)([O]3[Ti]3%15([n]%16ccc(cc%16)c%16ccc(OC)c(c%16)C=O)(O[Ti]%16%17%18([n]%19ccc(cc%19)c%19ccc(c(c%19)C=O)OC)[O]%19[Ti]([O]43)([n]3ccc(cc3)c3ccc(OC)c(c3)C=O)(O[Ti]36([n]4ccc(cc4)c4ccc(c(c4)C=O)OC)(O2)Oc2c(cccc2)[O]83)([O]9[Ti]%13%19([O]%14%15)(Oc2c(cccc2)O%10)Oc2c(cccc2)O%16)[O]%18c2c(O%17)cccc2)[O]7c2c(O1)cccc2)Oc1c(cccc1)O5)[O]%12c1c(O%11)cccc1.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: 31.272 ± 0.003 Å
• b: 31.272 ± 0.003 Å
• c: 15.6882 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15342 ± 2 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: 0.2592
• Residual factor for significantly intense reflections: 0.1172
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.3086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No