Information card for entry 7056311

Structure parameters

• Formula: C45 H46 Cl4 Mn3 N6 O6
• Calculated formula: C45 H46 Cl4 Mn3 N6 O6
• SMILES: [Mn]12345[O]6[Mn]789%10[O]([C@](CC6(C[C@@](O1)(c1[n]5cccc1)C)c1[n]7cccc1)(C)c1[n]5cccc1)[Mn]15(Cl)(Cl)[O]%10[C@](CC([O]49)(C[C@@](O3)(c3[n]2cccc3)C)c2[n]8cccc2)(C)c2[n]1cccc2.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: 33.988 ± 0.002 Å
• b: 22.4348 ± 0.0004 Å
• c: 25.8057 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19677.2 ± 1.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No