Information card for entry 2219552

Structure parameters

• Chemical name: Butane-1,4-diammonium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cadmate(II) dihydrate
• Formula: C18 H24 Cd N4 O10
• Calculated formula: C18 H24 Cd N4 O10
• SMILES: [Cd]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[NH3+]CCCC[NH3+].O.O
• Title of publication: Butane-1,4-diammonium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cadmate(II) dihydrate
• Authors of publication: Tabatabaee, Masoumeh; Aghabozorg, Hossein; Nasrolahzadeh, Roghaieh; Roshan, Leila; Firoozi, Najmeh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1290
• a: 11.0357 ± 0.0004 Å
• b: 28.7181 ± 0.001 Å
• c: 7.1116 ± 0.0003 Å
• α: 90°
• β: 108.544 ± 0.001°
• γ: 90°
• Cell volume: 2136.82 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes