Information card for entry 7000344

Structure parameters

• Common name: 1-ferrocene-aldehyde in MIL-53(Al)
• Formula: C45.32 Al4 Fe1.33 O21.33
• Calculated formula: C45.3176 Al4 Fe1.332 O21.3328
• Title of publication: The adsorbate structure of ferrocene inside [Al(OH)(bdc)]x (MIL-53): a powder X-ray diffraction study
• Authors of publication: Meilikhov, Mikhail; Yusenko, Kirill; Fischer, Roland A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 4
• Pages of publication: 600
• a: 6.654 ± 0.002 Å
• b: 16.448 ± 0.003 Å
• c: 13.375 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1463.8 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 74
• Hermann-Mauguin space group symbol: I m m a
• Hall space group symbol: -I 2b 2
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No