Information card for entry 7056310

Structure parameters

• Formula: C30 H34 N4 Ni O4
• Calculated formula: C30 H34 N4 Ni O4
• SMILES: c1cccc2[C@@](C)(C[C@@](O)(C)c3ncccc3)O[Ni]3([n]12)[n]1ccccc1[C@](C)(C[C@](O)(C)c1ncccc1)O3
• 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: 8.3214 ± 0.0005 Å
• b: 14.6642 ± 0.0009 Å
• c: 11.6946 ± 0.0008 Å
• α: 90°
• β: 105.64 ± 0.007°
• γ: 90°
• Cell volume: 1374.22 ± 0.16 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: 0.0386
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No