Information card for entry 4026099

Structure parameters

• Formula: C75 H13 N O
• Calculated formula: C75 H13 N O
• SMILES: C123C4(c5c6c7c1c1c8c9c7c7c6c6c%10c5c5c4c4c%11c2c1c1c2c8c8c%12c%13c%14c%15c(c6c6c%10c%10c5c5c%16c%10c%10c%17c%18c%16c%16c(c45)c%11c1c1c%16c%18c(c%13c%17c%15c6%10)c%12c21)c7c%14c98)c1c(C(=O)N3Cc2ccccc2)ccc(c1)C
• Title of publication: Annulation of Benzamides with [60]Fullerene through Palladium(II)-Catalyzed C-H Bond Activation
• Authors of publication: Shih-Ching Chuang; Venkatachalam Rajeshkumar; Chun-An Cheng; Jie-Cheng Deng; Guan-Wu Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1599 - 1604
• a: 18.8594 ± 0.0017 Å
• b: 10.0842 ± 0.0009 Å
• c: 19.9788 ± 0.0018 Å
• α: 90°
• β: 93.459 ± 0.002°
• γ: 90°
• Cell volume: 3792.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No