Information card for entry 4027041

Structure parameters

• Formula: C69 H5 N S4
• Calculated formula: C70 H5 N S4
• SMILES: C123C4(c5c6c7c1c1c8c9c7c7c%10c%11c%12c%13c%14c%15c%16c%17c%18c%14c%14c%19c%20c%18c%18c%21c%22c(c2c1c(c%19c8c(c%13%14)c9%11)c%20%22)c1c4c2c5c4c(c67)c5c%10c%12c%15c6c%16c7c(c(c2c7c4c56)c%211)c%17%18)C3(C#N)c1ccccc1.C(=S)=S.C(=S)=S
• Title of publication: Aerobic Oxidations of C602- in the Presence of PhCN and PhCH2CN: Oxygenation versus Dehydrogenation Reactions
• Authors of publication: Hui-Lei Hou; Xiang Gao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2553 - 2558
• a: 9.9728 ± 0.0008 Å
• b: 13.2397 ± 0.001 Å
• c: 15.0024 ± 0.0011 Å
• α: 93.158 ± 0.001°
• β: 97.343 ± 0.001°
• γ: 104.503 ± 0.001°
• Cell volume: 1894.2 ± 0.3 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No