Information card for entry 7127900

Structure parameters

• Formula: C53 H86.68 Fe N3 O22 Ti5
• Calculated formula: C53 H86.69 Fe N3 O22 Ti5
• 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: 13.5246 ± 0.0011 Å
• b: 14.1422 ± 0.0011 Å
• c: 20.78 ± 0.0015 Å
• α: 78.353 ± 0.003°
• β: 76.753 ± 0.002°
• γ: 63.302 ± 0.002°
• Cell volume: 3433.9 ± 0.5 ų
• Cell temperature: 149.98 K
• Ambient diffraction temperature: 149.98 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: 0.064
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No