Information card for entry 4025522

Structure parameters

• Formula: C83 H46 N O12
• Calculated formula: C83 H46 N O12
• SMILES: O(OC(C)(C)C)[C@@]12C3O[C@]4(O)[C@]56O[C@@]76[C@]6(OC(C)(C)C)[C@]89O[C@@]%108[C@@]5([NH2+]c5ccc(OC)cc5)C=3[C@@]3(OOC(C)(C)C)c5c%10c8c%10c%11c5c5c3c2c2c3c1c1[C@@]4(OOC(C)(C)C)c4c7c7c6c6c(c98)c8c%10c9c%11c%10c5c2c2c5c3c3c1c4c1c7c4c6c8c6c9c(c%102)c2c5c3c1c4c62.O(OC(C)(C)C)[C@]12C3O[C@@]4(O)[C@@]56O[C@]76[C@@]6(OC(C)(C)C)[C@@]89O[C@]%108[C@]5([NH2+]c5ccc(OC)cc5)C=3[C@]3(OOC(C)(C)C)c5c%10c8c%10c%11c5c5c3c2c2c3c1c1[C@]4(OOC(C)(C)C)c4c7c7c6c6c(c98)c8c%10c9c%11c%10c5c2c2c5c3c3c1c4c1c7c4c6c8c6c9c(c%102)c2c5c3c1c4c62
• Title of publication: Synthesis and Reactivity of 2H-Pyran Moiety in [60]Fullerene Cage Skeleton
• Authors of publication: Dazhi Yang; Lijun Shi; Huan Huang; Jianxin Zhang; Liangbing Gan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4567 - 4573
• a: 18.907 ± 0.007 Å
• b: 13.564 ± 0.005 Å
• c: 27.919 ± 0.01 Å
• α: 90°
• β: 103.79 ± 0.004°
• γ: 90°
• Cell volume: 6954 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No