Information card for entry 4347451

Structure parameters

• Formula: C38 H54 Mn2 N10 O14 S2
• Calculated formula: C38 H54 Mn2 N10 O14 S2
• SMILES: C(=O)(NC(C)(C)C)NCC[N]12Cc3[n]([Mn]42([n]2c(cccc2)C1)(OS(=O)(=O)O[Mn]12([n]5c(cccc5)C[N]2(CCNC(=O)NC(C)(C)C)Cc2cccc[n]12)(OS(=O)(=O)O4)[OH2])[OH2])cccc3.O.O
• Title of publication: Unusual Recognition and Separation of Hydrated Metal Sulfates [M2(μ-SO4)2(H2O)n, M = Zn(II), Cd(II), Co(II), Mn(II)] by a Ditopic Receptor.
• Authors of publication: Ghosh, Tamal Kanti; Dutta, Ranjan; Ghosh, Pradyut
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 3640 - 3652
• a: 13.439 ± 0.002 Å
• b: 10.8861 ± 0.0017 Å
• c: 19.87 ± 0.003 Å
• α: 90°
• β: 109.719 ± 0.004°
• γ: 90°
• Cell volume: 2736.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1246
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.3126
• Weighted residual factors for all reflections included in the refinement: 0.3233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No