Information card for entry 4347805

Structure parameters

• Common name: C60PNO
• Formula: C70 H9 Cl2 N O4
• Calculated formula: C70 H9 Cl2 N O4
• SMILES: N1=C(C23c4c5c6c7C2(O1)c1c2c8c3c3c4c4c9c5c5c6c6c%10c7c1c1c7c2c2c8c8c3c3c4c4c9c9c5c5c6c6c%10c1c1c7c7c2c2c%10c%11c%12c%13c(c6c1c%13c7%10)c5c9c%12c4c%11c3c82)c1c(OC)c(Cl)c(OC)c(Cl)c1OC
• Title of publication: Regioselective Synthesis and Crystallographic Characterization of Isoxazoline-Ring-Fused Derivatives of Sc3N@Ih-C80 and C60.
• Authors of publication: Bao, Lipiao; Chen, Muqing; Shen, Wangqiang; Pan, Changwang; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.; Akasaka, Takeshi; Lu, Xing
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4075 - 4077
• a: 9.8893 ± 0.0013 Å
• b: 13.0757 ± 0.0018 Å
• c: 29.424 ± 0.004 Å
• α: 90°
• β: 90.938 ± 0.003°
• γ: 90°
• Cell volume: 3804.3 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No