Information card for entry 4314588

Structure parameters

• Formula: C68 H61 Mn4 N12 O18.5
• Calculated formula: C68 H56 Mn4 N12 O16
• SMILES: c12c(c3cc([n]4n3[Mn]35([n]6c(c7nc(ccc7)C(=O)OC)cc7n6[Mn]6([n]8c(cc9c%10c(cccc%10)O[Mn]%10(n89)([O](C)[Mn]84(n4c(c9c(O8)cccc9)cc([n]%104)c4nc(ccc4)C(=O)OC)[O]3C)[O]6C)c3nc(ccc3)C(=O)OC)(Oc3ccccc73)[O]5C)O1)c1nc(ccc1)C(=O)OC)cccc2
• Title of publication: Contrasting Magnetism of [MnIII4] and [MnII2MnIII2] Squares
• Authors of publication: Takuto Matsumoto; Takuya Shiga; Mao Noguchi; Tatsuya Onuki; Graham N. Newton; Norihisa Hoshino; Motohiro Nakano; Hiroki Oshio
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 368 - 370
• a: 20.135 ± 0.002 Å
• b: 20.145 ± 0.002 Å
• c: 17.2055 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6978.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 48
• Hermann-Mauguin space group symbol: P n n n :2
• Hall space group symbol: -P 2ab 2bc
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No