Information card for entry 7056303

Structure parameters

• Formula: C30 H44 Mn2 N6 O16
• Calculated formula: C30 H44 Mn2 N6 O16
• SMILES: c1cccc2[C@]3(C)O[Mn]456([n]12)[O]1[C@@](c2[n]([Mn]71([n]1ccccc1[C@]([O]67)(C)C[C@@](c1cccc[n]41)(C)O5)([OH2])[OH2])cccc2)(C)C3.N(=O)(=O)[O-].O.O.N(=O)(=O)[O-].O.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: 19.6402 ± 0.0013 Å
• b: 8.4523 ± 0.0005 Å
• c: 21.958 ± 0.003 Å
• α: 90°
• β: 93.816 ± 0.01°
• γ: 90°
• Cell volume: 3637.1 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No