Information card for entry 4071675

Structure parameters

• Chemical name: MoC60Me5O2Br
• Formula: C65 H15 Br Mo O2
• Calculated formula: C65 H15 Br Mo O2
• SMILES: [Mo]1234(Br)(=O)(=O)[c]56[c]71[c]12[c]23[c]45C3(c4c5C2(c2c8C1(c1c9C7(c7c%10C6(c6c3c3c4c4c%11c5c2c2c5c8c1c1c8c9c7c7c9c%10c6c6c3c3c4c4c%11c2c2c5c1c1c8c7c5c9c6c3c3c5c1c2c43)C)C)C)C)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: 37.595 ± 0.003 Å
• b: 9.918 ± 0.0008 Å
• c: 21.144 ± 0.0014 Å
• α: 90°
• β: 112.16 ± 0.005°
• γ: 90°
• Cell volume: 7301.6 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0952
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No