Information card for entry 7108220

Structure parameters

• Common name: Ca-BTC-DMSO
• Formula: C24 H28 Ca3 O18 S4
• Calculated formula: C24 H28 Ca3 O18 S4
• SMILES: CS(C)=O.O.[Ca+2].[O-]C(=O)c1cc(C(=O)[O-])cc(c1)C(=O)[O-].[Ca+2].[Ca+2].O=S(C)C.O.O=C([O-])c1cc(C(=O)[O-])cc(c1)C(=O)[O-].O=S(C)C
• Title of publication: Correlation between coordinated water content and proton conductivity in Ca-BTC-based metal-organic frameworks
• Authors of publication: Arijit Mallick; Tanay Kundu; Rahul Banerjee
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8829
• a: 15.547 ± 0.003 Å
• b: 13.6128 ± 0.0019 Å
• c: 18.981 ± 0.004 Å
• α: 90°
• β: 101.88 ± 0.02°
• γ: 90°
• Cell volume: 3931.1 ± 1.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0976
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No