Information card for entry 4347802

Structure parameters

• Formula: C76 H76 Dy F3 Mn3 N10 O20 S
• Calculated formula: C76 H76 Dy F3 Mn3 N10 O20 S
• SMILES: [Dy]12345([O]6[Mn]789([O]2[Mn]2%10%11([O]1[Mn]16([O]72)([O]=C(O5)C)OC(c2c(c5cc(c6c(cccc6)C(O%10)(c6[n]%11cccc6)c6ccccn6)cc(c5)c5c(cccc5)C(O9)(c5[n]8cccc5)c5ccccn5)cccc2)(c2[n]1cccc2)c1ccccn1)[O]=C(O4)C)[O]=C(O3)C)([O]=CN(C)C)[O]=CN(C)C.N(C=O)(C)C.FC(S(=O)(=O)[O-])(F)F.N(C=O)(C)C
• Title of publication: Effect of the Mn Oxidation State on Single-Molecule-Magnet Properties: Mn(III) vs Mn(IV) in Biologically Inspired DyMn3O4 Cubanes.
• Authors of publication: Lin, Po-Heng; Tsui, Emily Y.; Habib, Fatemah; Murugesu, Muralee; Agapie, Theodor
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 6095 - 6099
• a: 12.9907 ± 0.0004 Å
• b: 15.0019 ± 0.0005 Å
• c: 19.8859 ± 0.0007 Å
• α: 84.5399 ± 0.0015°
• β: 82.2164 ± 0.0015°
• γ: 87.5745 ± 0.0016°
• Cell volume: 3820.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.534
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No