Information card for entry 7056320

Structure parameters

• Formula: C45 H46 Cl2 Mn2 N6 O6
• Calculated formula: C45 H46 Cl2 Mn2 N6 O6
• SMILES: [Mn]12345[O]([C@@](C[C@](O1)(c1[n]2cccc1)C)(C[C@](O1)(C)c2ncccc2)c2[n]6cccc2)[Mn]1267[O]4[C@@](C[C@](O3)(c1[n]5cccc1)C)(C[C@](O2)(C)c1ncccc1)c1[n]7cccc1.ClCCl.[Mn]12345[O]([C@](C[C@@](O1)(c1[n]2cccc1)C)(C[C@@](O1)(C)c2ncccc2)c2[n]6cccc2)[Mn]1267[O]4[C@](C[C@@](O3)(c1[n]5cccc1)C)(C[C@@](O2)(C)c1ncccc1)c1[n]7cccc1.ClCCl
• 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
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 6709 - 6719
• a: 19.8078 ± 0.0006 Å
• b: 15.0917 ± 0.0004 Å
• c: 29.829 ± 0.002 Å
• α: 90°
• β: 96.066 ± 0.007°
• γ: 90°
• Cell volume: 8867 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.1011
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No