Information card for entry 2230341

Structure parameters

• Chemical name: Bis(2,6-diaminopyridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) monohydrate
• Formula: C24 H24 N8 O9 Zn
• Calculated formula: C24 H24 N8 O9 Zn
• SMILES: [Zn]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[nH+]1c(N)cccc1N.[nH+]1c(N)cccc1N.O
• Title of publication: Bis(2,6-diaminopyridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) monohydrate
• Authors of publication: Tabatabaee, Masoumeh; Tahriri, Marjan; Tahriri, Mozhgan; Dušek, Michal; Fejfarová, Karla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m769 - m770
• a: 8.294 ± 0.0003 Å
• b: 13.2368 ± 0.0004 Å
• c: 23.8063 ± 0.0007 Å
• α: 90°
• β: 104.995 ± 0.003°
• γ: 90°
• Cell volume: 2524.6 ± 0.14 ų
• Cell temperature: 119.9 K
• Ambient diffraction temperature: 120 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: 0.0257
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes