Information card for entry 7030340

Structure parameters

• Chemical name: FeC60Me5C5H4COMe
• Formula: C72.5 H22 Fe O S
• Calculated formula: C72.5 H22 Fe O S
• Title of publication: Friedel-Crafts functionalization of the cyclopentadienyl ligand in buckymetallocenes.
• Authors of publication: Matsuo, Yutaka; Kuninobu, Yoichiro; Ito, Shingo; Sawamura, Masaya; Nakamura, Eiichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 20
• Pages of publication: 7407 - 7412
• a: 11.762 ± 0.0005 Å
• b: 16.703 ± 0.0006 Å
• c: 20.562 ± 0.0009 Å
• α: 90°
• β: 95.519 ± 0.003°
• γ: 90°
• Cell volume: 4020.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0784
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No