Information card for entry 4026193

Structure parameters

• Formula: C74 H6 O S4
• Calculated formula: C74 H6 O S4
• SMILES: C123C4(c5c6c7c1c1c8c2c2c9c4c4c5c5c%10c6c6c7c7c1c1c%11c8c8c2c2c9c9c4c4c5c5c%10c%10c6c6c7c1c1c7c%11c8c8c2c2c9c4c4c5c5c%10c6c1c1c7c8c2c4c51)C13C(=O)c2c3c1cccc3ccc2.C(=S)=S.C(=S)=S
• Title of publication: Deoxygenation of Some α-Dicarbonyl Compounds by Tris(diethylamino)phosphine in the Presence of Fullerene C60
• Authors of publication: Irina P. Romanova; Andrey V. Bogdanov; Vladimir F. Mironov; Gulnara R. Shaikhutdinova; Olga A. Larionova; Shamil K. Latypov; Alsu A. Balandina; Dmitry G. Yakhvarov; Aidar T. Gubaidullin; Alina F. Saifina; Oleg G. Sinyashin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2548 - 2557
• a: 13.491 ± 0.004 Å
• b: 13.676 ± 0.004 Å
• c: 21.937 ± 0.006 Å
• α: 90°
• β: 90.794 ± 0.004°
• γ: 90°
• Cell volume: 4047 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.368
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No