Information card for entry 7108222

Structure parameters

• Common name: Ca-BTC
• Formula: C18 H6 Ca3 O12
• Calculated formula: C18 H6 Ca3 O12
• SMILES: [O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[O-]C(=O)c1cc(cc(c1)C(=O)[O-])C(=O)[O-].[Ca+2]
• 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: 8.9636 ± 0.0003 Å
• b: 8.9636 ± 0.0003 Å
• c: 19.2832 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1341.76 ± 0.1 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0953
• 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