Information card for entry 1507390

Structure parameters

• Common name: C60-Pentacene.2CS2
• Formula: C84 H14 S4
• Calculated formula: C84 H14 S4
• SMILES: C123C4(c5c6c7c1c1c8c2c2c9c4c4c5c5c%10c6c6c7c7c1c1c%11c8c8c2c2c9c9c4c4c5c5c%10c%10c6c6c7c1c1c7c%11c8c8c2c2c9c4c4c5c5c%10c6c1c1c7c8c2c4c51)C1c2cc4ccccc4cc2C3c2cc3ccccc3cc12.C(=S)=S.C(=S)=S
• Title of publication: Fullerene-acene chemistry: single-crystal X-ray structures for a [60]fullerene-pentacene monoadduct and a cis-bis[60]fullerene adduct of 6,13-diphenylpentacene.
• Authors of publication: Miller, Glen P.; Briggs, Jonathan; Mack, James; Lord, Pamela A.; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 4199 - 4202
• a: 13.1275 ± 0.0014 Å
• b: 19.6 ± 0.002 Å
• c: 18.828 ± 0.002 Å
• α: 90°
• β: 105.288 ± 0.002°
• γ: 90°
• Cell volume: 4673 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1374
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No