Information card for entry 7229823

Structure parameters

• Common name: Ca-Isophthalate
• Mineral name: Ca-Isophthalate
• Formula: C8 H4 Ca O7.4
• Calculated formula: C8 H4 Ca O7.4
• SMILES: C(=O)(c1cc(ccc1)C(=O)[O-])[O-].[Ca+2].O.O.O.O
• Title of publication: Hydrated and dehydrated Ca-coordination polymers based on benzene-dicarboxylates: mechanochemical synthesis, structure refinement, and spectroscopic characterization
• Authors of publication: Al-Terkawi, Abdal-Azim; Scholz, Gudrun; Prinz, Carsten; Zimathies, Annett; Emmerling, Franziska; Kemnitz, Erhard
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 946
• a: 15.5899 ± 0.0007 Å
• b: 21.4477 ± 0.0012 Å
• c: 17.1872 ± 0.0008 Å
• α: 90°
• β: 111.848 ± 0.003°
• γ: 90°
• Cell volume: 5334.1 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor R(I) for significantly intense reflections: 0.566
• Goodness-of-fit parameter for all reflections: 1.25
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No