Information card for entry 4503162

Structure parameters

• Common name: {C~60~[CH~2~N(CH~3~)(CH~2~CH~3~)]CH~2~}I^.^CH~3~CH~2~I
• Chemical name: N-methyl-N-ethyl-3,4-[60]fulleropyrrolidium iodide ethylliodide solvate
• Formula: C67 H17 I2 N
• Calculated formula: C67 H17 I2 N
• SMILES: [I-].ICC.[N+]1(CC23C4(c5c6c7c2c2c8c9c7c7c6c6c%10c5c5c4c4c%11c3c2c2c3c%11c%11c4c4c5c5c%10c%10c6c6c7c7c9c9c8c2c2c3c3c%11c8c4c5c4c%10c5c6c7c6c9c2c2c3c8c4c5c62)C1)(C)CC
• Title of publication: Bilayer Packing of Amphiphilic Cationic Fullerenes in Crystalline Salts: Models for Self-Assembled Nanostructures
• Authors of publication: Chancellor, Christopher J.; Thorn, Adrienne A.; Beavers, Christine M.; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 976
• a: 9.8929 ± 0.0018 Å
• b: 17.476 ± 0.003 Å
• c: 21.884 ± 0.004 Å
• α: 90°
• β: 94.645 ± 0.004°
• γ: 90°
• Cell volume: 3771.1 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No