Information card for entry 7040559

Structure parameters

• Formula: C37 H43 Cl Mn3 N9 O17
• Calculated formula: C37 H43 Cl Mn3 N9 O17
• SMILES: [Mn]123([O]4[Mn]5(ON=C6C(c7c(C6=O)cccc7)=[N]5O2)(O[N]2[Mn]4(O[N]3=C3C(=NO1)C(=O)c1ccccc31)(ON=C1C=2c2c(C1=O)cccc2)Cl)([OH2])[O]=CN(C)C)([OH2])[OH2].O=CN(C)C.O=CN(C)C.OC
• Title of publication: Manganese clusters of aromatic oximes: synthesis, structure and magnetic properties.
• Authors of publication: Chen, Zilu; Hu, Zhaobo; Li, Yisheng; Liang, Yuning; Wang, Xinyu; Ouyang, Li; Zhao, Qin; Cheng, Haiyan; Liang, Fupei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15634 - 15643
• a: 20.1846 ± 0.0004 Å
• b: 20.1846 ± 0.0004 Å
• c: 20.1893 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7123.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No