Information card for entry 4347447

Structure parameters

• Formula: C38 H54 N10 O12 S2 Zn2
• Calculated formula: C38 H54 N10 O12 S2 Zn2
• SMILES: c1cc2C[N]3(Cc4cccc[n]4[Zn]43([n]2cc1)OS(=O)(=O)O[Zn]12([n]3c(C[N]1(Cc1cccc[n]21)CCNC(=O)NC(C)(C)C)cccc3)OS(=O)(=O)O4)CCNC(=O)NC(C)(C)C.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: 9.1081 ± 0.0005 Å
• b: 9.5838 ± 0.0005 Å
• c: 14.8352 ± 0.0008 Å
• α: 78.6128 ± 0.0012°
• β: 73.7441 ± 0.0011°
• γ: 66.1009 ± 0.0011°
• Cell volume: 1131.38 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No