Information card for entry 7229820

Structure parameters

• Common name: Ca-Phthalate monohydrate
• Chemical name: Ca-Phthalate monohydrate
• Mineral name: Ca-Phthalate monohydrate
• Formula: C8 H6 Ca O5
• Calculated formula: C8 H6 Ca O5
• 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: 11.2207 ± 0.0003 Å
• b: 6.68473 ± 0.00016 Å
• c: 11.9906 ± 0.0003 Å
• α: 90°
• β: 98.8862 ± 0.0008°
• γ: 90°
• Cell volume: 888.59 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor R(I) for significantly intense reflections: 1.144
• Goodness-of-fit parameter for all reflections: 2.19
• 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