Information card for entry 7032870

Structure parameters

• Formula: C54 H60 Mg N24 O28 S
• Calculated formula: C54 H60 Mg N24 O28 S
• SMILES: C1(=O)N(C(=O)N(C(=O)N1CCNC(=O)Nc1cccnc1)CCNC(=O)Nc1cccnc1)CCNC(=O)Nc1cccnc1.S(=O)(=O)([O-])[O-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.C1(=O)N(C(=O)N(C(=O)N1CCNC(=O)Nc1cccnc1)CCNC(=O)Nc1cccnc1)CCNC(=O)Nc1cccnc1.O
• Title of publication: Encapsulation of [(SO4)4(H2O)12](8-) clusters in a metal organic framework of pyridyl functionalized cyanuric acid based tris-urea.
• Authors of publication: Dutta, Ranjan; Akhuli, Bidyut; Ghosh, Pradyut
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 34
• Pages of publication: 15075 - 15078
• a: 12.4885 ± 0.0008 Å
• b: 12.5016 ± 0.0009 Å
• c: 12.9772 ± 0.0009 Å
• α: 66.933 ± 0.002°
• β: 69.943 ± 0.002°
• γ: 68.825 ± 0.002°
• Cell volume: 1689.6 ± 0.2 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: 0.1
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2351
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.654
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No