Information card for entry 4071678

Structure parameters

• Chemical name: C60Me5H
• Formula: C66 H16 S2
• Calculated formula: C66 H16 S2
• SMILES: C12C3=C4C5=C1C1(c6c7C5(c5c8C4(c4c9C3(c3c%10C2(c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c6c6c%11c5c5c7c4c4c8c3c3c9c2c1c1c3c4c5c61)C)C)C)C)C.C(=S)=S
• Title of publication: Group 6 Metal Complexes of the η5-Pentamethyl[60]fullerene
• Authors of publication: Matsuo, Yutaka; Iwashita, Akihiko; Nakamura, Eiichi
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 18
• Pages of publication: 4611
• a: 9.996 ± 0.003 Å
• b: 19.995 ± 0.007 Å
• c: 18.673 ± 0.007 Å
• α: 90°
• β: 101 ± 0.02°
• γ: 90°
• Cell volume: 3664 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.1952
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.273
• Weighted residual factors for all reflections included in the refinement: 0.3661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No