Information card for entry 2210431

Structure parameters

• Chemical name: hexakis(μ-2-acetyl-5-methoxyphenolato)trimanganese(II)
• Formula: C54 H54 Mn3 O18
• Calculated formula: C54 H54 Mn3 O18
• SMILES: C1(c2c(cc(cc2)OC)[O]2[Mn]345([O]6c7c(C(=[O][Mn]826([O]=1)[O]3c1c(C(=[O]8)C)ccc(OC)c1)C)ccc(OC)c7)[O]1c2c(C(C)=[O][Mn]361([O]5c1c(C(=[O]3)C)ccc(OC)c1)[O]4c1c(C(=[O]6)C)ccc(OC)c1)ccc(c2)OC)C
• Title of publication: A trinuclear manganese(II) complex of 2-acetyl-5-methoxyphenol
• Authors of publication: Xing-You Xu; Tong-Tao Xu; Shao-Rui Niu; Daqi Wang; Xilan Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2026 - m2027
• a: 11.967 ± 0.002 Å
• b: 19.883 ± 0.003 Å
• c: 12.304 ± 0.002 Å
• α: 90°
• β: 115.74 ± 0.002°
• γ: 90°
• Cell volume: 2637.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes