Information card for entry 4112100

Structure parameters

• Chemical name: [K(thf)6][H2C60Ph5]_K(H2C60Ph5)(thf)3_(THF)3
• Formula: C114 H74.6 K O6
• Calculated formula: C114 H74.6 K O6
• 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: 23.698 ± 0.003 Å
• b: 14.5 ± 0.002 Å
• c: 43.921 ± 0.005 Å
• α: 90°
• β: 98.74 ± 0.005°
• γ: 90°
• Cell volume: 14917 ± 3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2623
• Residual factor for significantly intense reflections: 0.1348
• Weighted residual factors for significantly intense reflections: 0.342
• Weighted residual factors for all reflections included in the refinement: 0.4264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No