Information card for entry 7127901

Structure parameters

• Formula: C83 H137 Fe2 N10 O39 Ti11
• Calculated formula: C83 H137 Fe2 N10 O40 Ti11
• SMILES: [Fe]123456789[c]%10(C%11=[O][Ti]%12%13%14%15([O]%16[Ti]%17%18%19%20([O]=C(O[Ti]%21%22%23([O]%24[Ti]%25%26([O]%17%21)([O]%17[Ti]%21%27%24([O]%24[Ti]%28%29%30%17(O[N]%25=C(C(=[N]%26O%18)C)C)[O]=C([c]%17%18[Fe]%25%26%31%32%33%34%35([cH]%36[c]%25(C%25=[O][Ti]%37%38%39([O]%28[Ti]%28%40%24(O%25)([O]%37[Ti]([O]%38C(C)C)(O[N]%40=C(C(=[N]%28O%21)C)C)(OC(C)C)OC(C)C)OC(C)C)(OC(C)C)O[N]%39=C(C(=[N]%30O%29)C)C)[cH]%26[cH]%32[cH]%34%36)[cH]%17[cH]%33[cH]%35[cH]%18%31)O%27)[O]%22C(C)C)OC(C)C)O[N]%17=C(C(=[N]%18[Ti]%16%17(O%11)([O]%19%23)([O]%12[Ti]([O]%13C(C)C)(O%18)(OC(C)C)OC(C)C)OC(C)C)C)C)[c]%111[cH]2[cH]7[cH]8[cH]6%11)O[N]%20=C(C(=[N]%15O%14)C)C)OC(C)C)[cH]3[cH]5[cH]4[cH]9%10.OC(C)C
• Title of publication: Accurate assembly of ferrocene-functionalized {Ti22Fc4} clusters with photocatalytic amine oxidation activity.
• Authors of publication: Han, Er-Meng; Yu, Wei-Dong; Li, Lei-Jiao; Yi, Xiao-Yi; Yan, Jun; Liu, Chao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 22
• Pages of publication: 2792 - 2795
• a: 21.8611 ± 0.0006 Å
• b: 21.3692 ± 0.0005 Å
• c: 25.6759 ± 0.0009 Å
• α: 90°
• β: 110.058 ± 0.003°
• γ: 90°
• Cell volume: 11267.1 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No