Information card for entry 1553737

Structure parameters

• Formula: C76 H39 N O9
• Calculated formula: C76 H39 N O9
• SMILES: C(C)(C)(C)OOC12c3c4c5n6C7(Cc8c9c%10c%11c%12c%13c%14c%15c(c2c2c%16c%15c%15c%13c%13c%17c%18c%19c%20c%21c%22c%23c%24c%25c(c7c7c%24c(c%19%23)c%19c%18c(c%12%13)c%10c%19c87)C(OOC(C)(C)C)(c36)c3c%25c%22c(c2c13)c%21c%16c%15c%17%20)C4(OOC(C)(C)C)c%14c%11C59OOC(C)(C)C)O
• Title of publication: Synthesis of homoazafullerene [C59N(CH2)]R and azahomoazafullerene [C59N(NH)]R
• Authors of publication: Xu, Dan; Li, Yanbang; Lou, Ning; Gan, Liangbing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 750
• a: 21.489 ± 0.004 Å
• b: 10.179 ± 0.002 Å
• c: 22.215 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4859.2 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No