Information card for entry 1516281

Structure parameters

• Formula: C114 H130 Fe2 O3 S2
• Calculated formula: C114 H130 Fe2 O3 S2
• Title of publication: Activation of group 15 based cage compounds by [CpBIGFe(CO)2] radicals
• Authors of publication: Heinl, Sebastian; Scheer, Manfred
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 3221
• a: 12.6885 ± 0.0003 Å
• b: 13.6189 ± 0.0003 Å
• c: 15.8914 ± 0.0003 Å
• α: 103.957 ± 0.002°
• β: 103.841 ± 0.002°
• γ: 103.076 ± 0.002°
• Cell volume: 2467.36 ± 0.11 ų
• Cell temperature: 123 ± 0.2 K
• Ambient diffraction temperature: 123 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No