Information card for entry 1507389

Structure parameters

• Common name: (C60)2(6,13-diphenylpentacene).4.5CS2
• Formula: C158.5 H22 S9
• Calculated formula: C158.5 H22 S9
• 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: 33.0398 ± 0.0013 Å
• b: 14.669 ± 0.0006 Å
• c: 19.9868 ± 0.0008 Å
• α: 90°
• β: 103.814 ± 0.001°
• γ: 90°
• Cell volume: 9406.6 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.1441
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No