Information card for entry 2221281

Structure parameters

• Chemical name: Acridinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II) pentahydrate
• Formula: C27 H27 N3 O13 Zn
• Calculated formula: C27 H27 N3 O13 Zn
• SMILES: [Zn]1234([O]=C(O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[nH+]1c2ccccc2cc2ccccc12.O.O.O.O.O
• Title of publication: Acridinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II) pentahydrate
• Authors of publication: Tabatabaee, Masoumeh; Aghabozorg, Hossein; Attar Gharamaleki, Jafar; Sharif, Mahboubeh A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m473 - m474
• a: 9.6083 ± 0.0005 Å
• b: 18.9681 ± 0.0009 Å
• c: 15.5435 ± 0.0008 Å
• α: 90°
• β: 96.051 ± 0.001°
• γ: 90°
• Cell volume: 2817 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes