Information card for entry 2005525

Structure parameters

• Chemical name: 1,2-[3,4-Dihydro-2-(5-methoxyphenyl)-2H-pyrrolo)[60]fullerene
• Formula: C70 H9 N O S2
• Calculated formula: C70 H9 N O S2
• SMILES: S=C=S.O(c1ccc(C2=NCC34C52c2c6c7c3c3c8c9c7c7c6c6c%10c2c2c%11c%12c%10c%10c6c6c7c7c9c9c8c8c%13c3c4c3c4c%13c%13c8c8c9c9c7c6c6c7c9c8c8c9c7c(c%106)c%12c6c9c(c%138)c4c(c%116)c3c52)cc1)C
• Title of publication: 1,2-[3,4-Dihydro-2-(4-methoxyphenyl)-2<i>H</i>-pyrrolo][60]fullerene Carbon Disulfide
• Authors of publication: Ramm, M.; Luger, P.; Averdung, J.; Mattay, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2590 - 2594
• a: 21.094 ± 0.004 Å
• b: 10.022 ± 0.003 Å
• c: 17.293 ± 0.004 Å
• α: 90°
• β: 90.18 ± 0.02°
• γ: 90°
• Cell volume: 3655.8 ± 1.5 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections: 0.1211
• Weighted residual factors for significantly intense reflections: 0.1094
• Goodness-of-fit parameter for all reflections: 0.881
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No