Information card for entry 4034985

Structure parameters

• Formula: C14 H14 Cl2 Cu N2 O S
• Calculated formula: C14 H14 Cl2 Cu N2 O S
• SMILES: [Cu]1(Cl)(Cl)([O]=S(C)C)[n]2c3c4[n]1cccc4ccc3ccc2
• Title of publication: Synthesis of Fullerotetrahydroquinolines via [4 + 2] Cycloaddition Reaction of [60]Fullerene with in Situ Generated Aza-o-quinone Methides.
• Authors of publication: Jiang, Sheng-Peng; Lu, Wen-Qiang; Liu, Zhan; Wang, Guan-Wu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1959 - 1968
• a: 7.4487 ± 0.0002 Å
• b: 9.8574 ± 0.0003 Å
• c: 11.7142 ± 0.0004 Å
• α: 94.801 ± 0.003°
• β: 95.419 ± 0.003°
• γ: 108.835 ± 0.003°
• Cell volume: 804.44 ± 0.05 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No