Information card for entry 4076303

Structure parameters

• Chemical name: PdC60Me5allyl
• Formula: C69 H20 Pd S2
• Calculated formula: C69 H20 Pd S2
• SMILES: [Pd]123456([c]78[c]91[c]12[c]23[c]47C3(c4c7C2(c2c%10C1(c1c%11C9(c9c%12C8(c8c3c3c4c4c%13c7c2c2c7c%10c1c1c%10c%11c9c9c%11c%12c8c8c3c3c4c4c%13c2c2c7c1c1c%10c9c7c%11c8c3c3c7c1c2c43)C)C)C)C)C)[CH2]=[CH]5C6.S=C=S
• Title of publication: Nickel, Palladium, and Platinum Complexes of η5-Cyclopentadienide C60R5Ligands. Kinetic and Thermodynamic Stabilization Effects of the C60Ph5Ligand
• Authors of publication: Kuninobu, Yoichiro; Matsuo, Yutaka; Toganoh, Motoki; Sawamura, Masaya; Nakamura, Eiichi
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 13
• Pages of publication: 3259
• a: 17.775 ± 0.005 Å
• b: 12.451 ± 0.005 Å
• c: 17.726 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3923 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No