Information card for entry 2231672

Structure parameters

• Chemical name: Tris(3-aminopyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)diaquaerbium(III) tetrahydrate
• Formula: C15 H24 Er N9 O12
• Calculated formula: C15 H24 Er N9 O12
• SMILES: [Er]123(OC(=O)c4[n]1ccnc4N)(OC(=O)c1[n]2ccnc1N)(OC(=O)c1[n]3ccnc1N)([OH2])[OH2].O.O.O.O
• Title of publication: Tris(3-aminopyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)diaquaerbium(III) tetrahydrate
• Authors of publication: Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1300
• a: 9.1915 ± 0.0009 Å
• b: 19.7152 ± 0.0014 Å
• c: 13.5637 ± 0.0011 Å
• α: 90°
• β: 105.276 ± 0.003°
• γ: 90°
• Cell volume: 2371.1 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes