Information card for entry 4071673

Structure parameters

• Formula: C68 H15 Mo N O3 S2
• Calculated formula: C68 H15 Mo N O3 S2
• SMILES: [Mo]1234(N=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)(C#[O])C#[O].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: 27.28 ± 0.004 Å
• b: 14.993 ± 0.001 Å
• c: 19.193 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7850.1 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1773
• Residual factor for significantly intense reflections: 0.1567
• Weighted residual factors for significantly intense reflections: 0.4176
• Weighted residual factors for all reflections included in the refinement: 0.4396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.769
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No