Information card for entry 4333579

Structure parameters

• Formula: C40 H46 N4 O12 S2
• Calculated formula: C40 H46 N4 O12 S2
• SMILES: c1c2S(=O)(=O)c3c(c2cc2c1c1c(cc(C(=O)O)cc1)S2(=O)=O)ccc(C(=O)O)c3.N1(C(=O)CCC1)C.N1(C(=O)CCC1)C.N1(C(=O)CCC1)C.N1(C(=O)CCC1)C
• Title of publication: A Straight Forward Route for the Development of Metal-Organic Frameworks Functionalized with Aromatic -OH Groups: Synthesis, Characterization, and Gas (N2, Ar, H2, CO2, CH4, NH3) Sorption Properties
• Authors of publication: Ioannis Spanopoulos; Pantelis Xydias; Christos D. Malliakas; Pantelis N. Trikalitis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 855 - 862
• a: 24.047 ± 0.003 Å
• b: 5.8126 ± 0.0004 Å
• c: 28.807 ± 0.003 Å
• α: 90°
• β: 99.244 ± 0.009°
• γ: 90°
• Cell volume: 3974.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1687
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2352
• Weighted residual factors for all reflections included in the refinement: 0.2757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No