Information card for entry 4517518

Structure parameters

• Formula: C11 H4 Ca2 O10
• Calculated formula: C11 H4 Ca2 O10
• SMILES: C1(=O)C(=O)C([O-])=C1[O-].CC#C.O.[Ca+2].C1(=O)C(=O)C([O-])=C1[O-].O.[Ca+2]
• Title of publication: Calcium-Based Metal-Organic Framework for Simultaneous Capture of Trace Propyne and Propadiene from Propylene.
• Authors of publication: Li, Liangying; Guo, Lidong; Zheng, Fang; Zhang, Zhiguo; Yang, Qiwei; Yang, Yiwen; Ren, Qilong; Bao, Zongbi
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2020
• a: 19.916 ± 0.004 Å
• b: 18.697 ± 0.004 Å
• c: 7.67 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2856.1 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No