Information card for entry 7042320

Structure parameters

• Formula: C81.3 H25.3 I4.23 N2
• Calculated formula: C81.304 H25.304 I4.232 N2
• Title of publication: Piperazine-functionalized C60 and diiodine or iodine monochloride as components in forming supramolecular assemblies.
• Authors of publication: Aghabali, Amineh; Jun, Sharon; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3710 - 3715
• a: 10.0074 ± 0.0012 Å
• b: 16.2272 ± 0.0019 Å
• c: 16.3038 ± 0.0019 Å
• α: 90°
• β: 103.748 ± 0.002°
• γ: 90°
• Cell volume: 2571.8 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1338
• 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: Yes
• Has Fobs: No