Information card for entry 7108387

Structure parameters

• Common name: 2TMS4-TBQ.2C60.1.25toluene.0.75benzene
• Formula: C221.25 H110.5 Si8
• Calculated formula: C221.25 H110.5 Si8
• Title of publication: Co-crystals of tetrabenzoquadrannulene and C60: application of the sphere in a cone model
• Authors of publication: Benjamin T. King; Marilyn M. Olmstead; Kim K. Baldridge; Bharat Kumar; Alan L. Balch; Jafar Attar Gharamaleki
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9882
• a: 40.4567 ± 0.0012 Å
• b: 13.2186 ± 0.0004 Å
• c: 26.4512 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14145.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2336
• Weighted residual factors for all reflections included in the refinement: 0.2522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No