Information card for entry 1553736

Structure parameters

• Formula: C76 H38 Br N O8
• Calculated formula: C76 H38 Br N O8
• SMILES: BrCC12c3c4C5(c6c7c8c(C9(c%10c1c1c3c3c%11c4c4c5c5C7(c7c%12C8(c8c9c9c%10c%10c1c1c3c3c%11c%11c4c4c5c7c5c7c%12c8c8c9c9c%10c1c1c%10c9c8c7c7c%10c(c31)c%11c4c57)OOC(C)(C)C)OOC(C)(C)C)OOC(C)(C)C)n26)OOC(C)(C)C
• 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: 13.8397 ± 0.0009 Å
• b: 24.2642 ± 0.0013 Å
• c: 16.7166 ± 0.0013 Å
• α: 90°
• β: 109.444 ± 0.008°
• γ: 90°
• Cell volume: 5293.4 ± 0.7 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.1521
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No