Information card for entry 7151093

Structure parameters

• Formula: C75 H16 Cl6 N2 O6
• Calculated formula: C83 H36 Cl6 N2 O6
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.c12c3c4c5C16C(C(=O)OC1CC([N](=O)C(C1)(C)C)(C)C)(C(=O)OC1CC([N](=O)C(C1)(C)C)(C)C)C16c6c7c5c5c8c4c4c9c3c3c%10c2c2c%11c%10c%10c%12c3c9c3c9c%12c%12c%10c%10c%11c%11c(c12)c6c1c2c7c5c5c6c8c4c3c3c9c4c%12c7c%10c%11c1c1c2c5c(c4c71)c63
• Title of publication: Synthesis, structure and biological activity of nitroxide malonate methanofullerenes.
• Authors of publication: Gubskaya, Valentina P.; Berezhnaya, Lucia Sh; Gubaidullin, Aidar T.; Faingold, Irina I.; Kotelnikova, Raisa A.; Konovalova, Nina P.; Morozov, Vladimir I.; Litvinov, Igor A.; Nuretdinov, Ildus A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 976 - 981
• a: 25.403 ± 0.009 Å
• b: 17.845 ± 0.004 Å
• c: 17.218 ± 0.004 Å
• α: 90°
• β: 132.09 ± 0.02°
• γ: 90°
• Cell volume: 5792 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.4209
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No