Information card for entry 7056316

Structure parameters

• Common name: Tripyalk1
• 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: 13.1202 ± 0.0009 Å
• b: 13.8904 ± 0.0002 Å
• c: 10.9592 ± 0.0001 Å
• α: 90°
• β: 104.628 ± 0.007°
• γ: 90°
• Cell volume: 1932.52 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No