Information card for entry 7039191

Structure parameters

• Formula: C100 H92 Cl12 N8 O28 Ti10
• Calculated formula: C100 H92 Cl12 N8 O28 Ti10
• SMILES: [Ti]1234([O]5[Ti]67([O]8[Ti]9%10(O1)([O]1[Ti]%11%12(O[Ti]%13%14%15([O]%16[Ti]%1781([O]1[Ti]8(O6)([n]6ccc(cc6)C)(Oc6c(O%17)cccc6)Oc6c([O]8[Ti]8%161([O]7[Ti]15([O]9%13)([O]%14[Ti]5(O8)([n]7ccc(cc7)C)([O]%15c7c(O5)cccc7)Oc5c(O1)cccc5)Oc1c(O4)cccc1)[n]1ccc(cc1)C)cccc6)Oc1c(O%12)cccc1)[n]1ccc(cc1)C)([n]1ccc(cc1)C)[O]%10c1c(O%11)cccc1)[n]1ccc(cc1)C)([n]1ccc(cc1)C)[O]2c1c(O3)cccc1)[n]1ccc(cc1)C.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: 15.6659 ± 0.0009 Å
• b: 18.9579 ± 0.0011 Å
• c: 23.2236 ± 0.0013 Å
• α: 100.258 ± 0.002°
• β: 103.693 ± 0.002°
• γ: 106.655 ± 0.002°
• Cell volume: 6191.9 ± 0.6 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: 0.154
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1802
• 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