Information card for entry 4105695

Structure parameters

• Formula: C90 H29 N O4 S
• Calculated formula: C90 H29 N O4 S
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)C23C41C15C(=C(c6ccc(cc6)OC)C61c1c2c2c7c8c1c1c6c6c9c5c5c4c4c%10c3c2c2c3c7c7c8c8c1c1c6c6c9c9c5c5c4c4c%10c2c2c3c3c7c7c8c1c1c6c6c9c5c5c4c2c2c5c6c1c7c32)c1ccc(cc1)OC.c1(ccccc1)C
• Title of publication: Aziridinofullerene: A Versatile Platform for Functionalized Fullerenes
• Authors of publication: Masakazu Nambo; Yasutomo Segawa; Kenichiro Itami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2402 - 2405
• a: 16.285 ± 0.01 Å
• b: 19.242 ± 0.011 Å
• c: 17.514 ± 0.011 Å
• α: 90°
• β: 111.145 ± 0.006°
• γ: 90°
• Cell volume: 5119 ± 5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.3182
• Residual factor for significantly intense reflections: 0.2606
• Weighted residual factors for significantly intense reflections: 0.5721
• Weighted residual factors for all reflections included in the refinement: 0.5962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.857
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No