Information card for entry 4112101

Structure parameters

• Chemical name: H2FeC60Ph5Cp
• Formula: C96 H31.6 Fe S2
• Calculated formula: C96 H31.6 Fe S2
• Title of publication: Organic and Organometallic Derivatives of Dihydrogen-Encapsulated [60]Fullerene
• Authors of publication: Yutaka Matsuo; Hiroyuki Isobe; Takatsugu Tanaka; Yasujiro Murata; Michihisa Murata; Koichi Komatsu; Eiichi Nakamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17148 - 17149
• a: 15.167 ± 0.0014 Å
• b: 17.366 ± 0.0015 Å
• c: 20.553 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5413.5 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No