Information card for entry 1514547

Structure parameters

• Formula: C72 H69 Mn4 N9 O14
• Calculated formula: C72 H69 Mn4 N9 O14
• SMILES: [Mn]12345[O]6[Mn]789%10[O]%11[Mn]%12%13%14([O]1C(c1[n]%13cccc1)(c1[n]3cccc1)c1ccccc1c1cc(c3c(C6(c6[n]2cccc6)c2[n]8cccc2)cccc3)cc(c2c(C%11(c3[n]9cccc3)c3[n]%12cccc3)cccc2)c1)[O]=C(O[Mn]([O]=C(O7)C)(OC(=O)C)([O]4%10%14)O5)C.CN(C)C=O.N(C)(C)C=O.C(=O)N(C)C
• Title of publication: Role of Oxido Incorporation and Ligand Lability in Expanding Redox Accessibility of Structurally Related Mn4 Clusters.
• Authors of publication: Kanady, Jacob S.; Tran, Rosalie; Stull, Jamie A.; Lu, Luo; Stich, Troy A.; Day, Michael W.; Yano, Junko; Britt, R. David; Agapie, Theodor
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3986 - 3996
• a: 12.6007 ± 0.0005 Å
• b: 13.0991 ± 0.0005 Å
• c: 20.5699 ± 0.0008 Å
• α: 99.263 ± 0.002°
• β: 95.161 ± 0.002°
• γ: 94.247 ± 0.002°
• Cell volume: 3323.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.542
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No