Information card for entry 4503161

Structure parameters

• Common name: C60pipH+ Rh(CO)2Cl2- .2CS2
• Formula: C68 H9 Cl2 N2 O2 Rh S4
• Calculated formula: C68 H9 Cl2 N2 O2 Rh S4
• SMILES: C123C4(c5c6c7c1c1c8c9c7c7c6c6c%10c5c5c4c4c%11c2c1c1c2c%11c%11c4c4c5c5c%10c%10c6c6c7c7c9c9c8c1c1c2c2c%11c8c4c5c4c%10c5c6c7c6c9c1c1c2c8c4c5c61)N1CC[NH+]3CC1.[Rh](Cl)(Cl)(C#[O])C#[O].S=C=S.S=C=S
• 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: 10.0021 ± 0.0004 Å
• b: 13.5113 ± 0.0005 Å
• c: 16.6519 ± 0.0006 Å
• α: 76.031 ± 0.003°
• β: 89.573 ± 0.004°
• γ: 75.374 ± 0.003°
• Cell volume: 2109.61 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No