Information card for entry 7042319

Structure parameters

• Formula: C65 H9 Cl2 I N2 S2
• Calculated formula: C65 H9 Cl2 I N2 S2
• SMILES: [I-](Cl)Cl.N12C34C5([NH+](CC1)CC2)c1c2c6c3c3c7c4c4c8c5c5c1c1c9c2c2c6c6c3c3c%10c7c7c4c4c8c8c5c5c1c1c9c9c2c2c6c3c3c6c%10c7c7c4c4c8c5c5c1c1c9c2c3c2c6c7c4c5c12.S=C=S
• 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: 10.1227 ± 0.0017 Å
• b: 10.5974 ± 0.0018 Å
• c: 17.488 ± 0.003 Å
• α: 85.367 ± 0.009°
• β: 89.39 ± 0.009°
• γ: 81.389 ± 0.009°
• Cell volume: 1848.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No