Information card for entry 4123753

Structure parameters

• Formula: C34 H20 Ca O8
• Calculated formula: C34 H20 Ca O8
• SMILES: c1c(c(cc(c1c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)O.[Ca+2]
• Title of publication: Direct Observation of Xe and Kr Adsorption in a Xe-Selective Microporous Metal-Organic Framework.
• Authors of publication: Chen, Xianyin; Plonka, Anna M.; Banerjee, Debasis; Krishna, Rajamani; Schaef, Herbert T.; Ghose, Sanjit; Thallapally, Praveen K.; Parise, John B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 22
• Pages of publication: 7007 - 7010
• a: 5.1011 ± 0.0003 Å
• b: 10.8715 ± 0.0009 Å
• c: 15.2363 ± 0.0008 Å
• α: 83.132 ± 0.005°
• β: 85.982 ± 0.004°
• γ: 83.032 ± 0.005°
• Cell volume: 831.37 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No