Information card for entry 4071364

Structure parameters

• Chemical name: ReC60Me5CO3CS2
• Formula: C69 H15 O3 Re S2
• Calculated formula: C69 H15 O3 Re S2
• SMILES: [Re]1234([c]56[c]71[c]12[c]23[c]45C3(c4c5C2(c2c8C1(c1c9C7(c7c%10C6(c6c3c3c4c4c%11c5c2c2c5c8c1c1c8c9c7c7c9c%10c6c6c3c3c4c4c%11c2c2c5c1c1c8c7c5c9c6c3c3c5c1c2c43)C)C)C)C)C)(C#[O])(C#[O])C#[O].S=C=S
• Title of publication: Synthesis of Metal Fullerene Complexes by the Use of Fullerene Halides
• Authors of publication: Matsuo, Yutaka; Kuninobu, Yoichiro; Muramatsu, Ayako; Sawamura, Masaya; Nakamura, Eiichi
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3403
• a: 32.909 ± 0.001 Å
• b: 14.748 ± 0.0007 Å
• c: 19.481 ± 0.0006 Å
• α: 90°
• β: 122.842 ± 0.002°
• γ: 90°
• Cell volume: 7943.8 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2523
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No