Information card for entry 7056319

Structure parameters

• Formula: C22 H27 N3 O4
• Calculated formula: C22 H27 N3 O4
• SMILES: O[C@](c1ncccc1)(C)CC(O)(C[C@](O)(C)c1ncccc1)c1ncccc1.O.O[C@@](c1ncccc1)(C)CC(O)(C[C@@](O)(C)c1ncccc1)c1ncccc1.O
• Title of publication: Synthesis of Pyridine-Alkoxide Ligands for Formation of Polynuclear Complexes
• Authors of publication: Shopov, Dimitar Yavorov; Sharninghausen, Liam; Sinha, Shashi Bhushan; Borowski, Julia; Mercado, Brandon; Brudvig, Gary; Crabtree, Robert H.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 10.8407 ± 0.0001 Å
• b: 15.3854 ± 0.0002 Å
• c: 24.009 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4004.4 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No