Information card for entry 1550862

Structure parameters

• Common name: Ca-Anthranilate trihydrate
• Mineral name: Ca-Anthranilate trihydrate
• Formula: C14 H18 Ca N2 O7
• Calculated formula: C14 H18 Ca N2 O7
• SMILES: [Ca]([OH2])([OH2])([OH2])([O]=C(O1)c2c(N)cccc2)OC(c2c(N)cccc2)=[O][Ca]1([OH2])([OH2])([OH2])(OC(=O)c1c(N)cccc1)OC(c1c(N)cccc1)=O
• Title of publication: Ca-, Sr-, and Ba-Coordination polymers based on anthranilic acid via mechanochemistry.
• Authors of publication: Al-Terkawi, Abdal-Azim; Scholz, Gudrun; Prinz, Carsten; Emmerling, Franziska; Kemnitz, Erhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 6513 - 6521
• a: 28.4326 ± 0.0006 Å
• b: 7.33162 ± 0.00012 Å
• c: 7.92571 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1652.17 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor R(I) for significantly intense reflections: 2.213
• Goodness-of-fit parameter for all reflections: 2.31
• 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