Information card for entry 1566161

Structure parameters

• Formula: C38 H24 N6 O4
• Calculated formula: C38 H24 N6 O4
• SMILES: CC12CCC(C)(c3cc4C(=O)N(C(=O)c4cc13)c1cnc3ncccc3c1)c1c2cc2C(=O)N(C(=O)c2c1)c1cnc2ncccc2c1
• Title of publication: Cooperativity of steric bulk and H-bonding in coordination sphere engineering: heteroleptic PdII cages and bowls by design
• Authors of publication: Chen, Bin; Holstein, Julian J.; Platzek, André; Schneider, Laura; Wu, Kai; Clever, Guido H.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 14.0425 ± 0.0005 Å
• b: 11.2236 ± 0.0004 Å
• c: 19.5237 ± 0.0007 Å
• α: 90°
• β: 103.069 ± 0.002°
• γ: 90°
• Cell volume: 2997.38 ± 0.19 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: 0.079
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No