Information card for entry 7108218

Structure parameters

• Common name: Ca-BTC-DMA
• Formula: C26 H28 Ca3 N2 O16
• Calculated formula: C26 H28 Ca3 N2 O16
• SMILES: [O-]C(=O)c1cc(C(=O)[O-])cc(c1)C(=O)[O-].O.[Ca+2].[Ca+2].[Ca+2].O=C(C)N(C)C.c1c(C(=O)[O-])cc(C(=O)[O-])cc1C(=O)[O-].N(C(=O)C)(C)C.O
• 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: 16.552 ± 0.007 Å
• b: 10.961 ± 0.005 Å
• c: 18.691 ± 0.011 Å
• α: 90°
• β: 111.514 ± 0.007°
• γ: 90°
• Cell volume: 3155 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0869
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.597
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No