Information card for entry 4071674

Structure parameters

• Chemical name: MoC60Me5BrCO3
• Formula: C82 H31 Br Mo O3
• Calculated formula: C82 H31 Br Mo O3
• SMILES: [Mo]1234(Br)([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].c1(ccccc1)C.c1(ccccc1)C
• 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: 11.697 ± 0.0017 Å
• b: 19.067 ± 0.0015 Å
• c: 22.379 ± 0.003 Å
• α: 90°
• β: 96.709 ± 0.006°
• γ: 90°
• Cell volume: 4956.9 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No