Information card for entry 4110264

Structure parameters

• Formula: C46 H61 N5 O4 Pd
• Calculated formula: C46 H61 N5 O4 Pd
• SMILES: [Pd]12(N3Cc4ccc(OCCCCCCCCCCCCOc5ccc(CN2C(=O)c2[n]1c(C3=O)ccc2)cc5)cc4)[n]1c(cc(cc1CCC)N(C)C)CCC
• Title of publication: A Switchable Palladium-Complexed Molecular Shuttle and Its Metastable Positional Isomers
• Authors of publication: James D. Crowley; David A. Leigh; Paul J. Lusby; Roy T. McBurney; Laure-Emmanuelle Perret-Aebi; Christiane Petzold; Alexandra M. Z. Slawin; Mark D. Symes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 15085 - 15090
• a: 18.098 ± 0.002 Å
• b: 18.151 ± 0.002 Å
• c: 12.7405 ± 0.0014 Å
• α: 90°
• β: 91.62 ± 0.03°
• γ: 90°
• Cell volume: 4183.5 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No