Information card for entry 7056312

Structure parameters

• Formula: C22 H25 N3 O3
• Calculated formula: C22 H25 N3 O3
• SMILES: O[C@](c1ncccc1)(C)CC(O)(C[C@@](O)(C)c1ncccc1)c1ncccc1
• 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: 8.7376 ± 0.0014 Å
• b: 12.3604 ± 0.0019 Å
• c: 9.2476 ± 0.0014 Å
• α: 90°
• β: 108.002 ± 0.008°
• γ: 90°
• Cell volume: 949.9 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.2438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No