Information card for entry 4038952

Structure parameters

• Chemical name: bis(6,16,25-trithia-5,7,15,17,24,26-hexaazaoctacyclo [9.9.9.02,10.04,8.012,20.014,18.021,29.023,27]nonacosa -2(10),3,8,12(20),13,18,21(29),22,27-nonaene) C70 fullerene carbon disulfide solvate
• Formula: C113 H16 N12 S12
• Calculated formula: C112.976 H16 N12 S12
• Title of publication: Molecular Organization of 2,1,3-Benzothiadiazoles in the Solid State.
• Authors of publication: Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Pages of publication: 5034 - 5045
• a: 19.504 ± 0.0003 Å
• b: 19.504 ± 0.0003 Å
• c: 19.504 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7419.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No