Information card for entry 4030472

Structure parameters

• Formula: C78 H10 O
• Calculated formula: C78 H10 O
• SMILES: C12(C3(c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c%11c%12c2c2c7c7c%10c%10c1c1c6c6c5c5c9c9c%13c%14c5c5c6c1c1c6c5c%14c5c(c%12c%12c5c6c(c%101)c7c2%12)c%13c%11c(c49)c38)OC)Cc1ccccc1
• Title of publication: Electronic vs Steric Effects on the Stability of Anionic Species: A Case Study on the Ortho and Para Regioisomers of Organofullerenes.
• Authors of publication: Chang, Wei-Wei; Li, Zong-Jun; He, Fa-Gui; Sun, Tao; Gao, Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1557 - 1563
• a: 10.9318 ± 0.0008 Å
• b: 17.8483 ± 0.0013 Å
• c: 20.0007 ± 0.0015 Å
• α: 90°
• β: 102.883 ± 0.001°
• γ: 90°
• Cell volume: 3804.2 ± 0.5 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 3
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No