Information card for entry 4127576

Structure parameters

• Formula: C40 H26 N4 O4
• Calculated formula: C40 H26 N4 O4
• SMILES: CC12CCC(C)(c3cc4C(=O)N(C(=O)c4cc13)c1ccc3ncccc3c1)c1c2cc2C(=O)N(C(=O)c2c1)c1ccc2ncccc2c1
• Title of publication: Pd(II) Coordination Sphere Engineering: Pyridine Cages, Quinoline Bowls, and Heteroleptic Pills Binding One or Two Fullerenes.
• Authors of publication: Chen, Bin; Holstein, Julian J.; Horiuchi, Shinnosuke; Hiller, Wolf G.; Clever, Guido H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8907 - 8913
• a: 7.3461 ± 0.0002 Å
• b: 8.2067 ± 0.0003 Å
• c: 23.9093 ± 0.0008 Å
• α: 90°
• β: 93.499 ± 0.002°
• γ: 90°
• Cell volume: 1438.74 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No