Information card for entry 2229331

Structure parameters

• Chemical name: Bis(2-amino-6-methylpyridinium) tris(pyridine-2,6-dicarboxylato)zirconate(IV) dihydrate
• Formula: C33 H31 N7 O14 Zr
• Calculated formula: C33 H31 N7 O14 Zr
• SMILES: c12cccc3C(=O)O[Zr]4567([n]23)([n]2c(cccc2C(=O)O7)C(=O)O4)(OC1=O)[n]1c(cccc1C(=O)O6)C(=O)O5.[nH+]1c(N)cccc1C.O.[nH+]1c(N)cccc1C.O
• Title of publication: Bis(2-amino-6-methylpyridinium) tris(pyridine-2,6-dicarboxylato)zirconate(IV) dihydrate
• Authors of publication: Pasdar, Hoda; Ebdam, Ali; Aghabozorg, Hossein; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m294
• a: 18.719 ± 0.004 Å
• b: 10.536 ± 0.002 Å
• c: 18.781 ± 0.004 Å
• α: 90°
• β: 108.58 ± 0.03°
• γ: 90°
• Cell volume: 3511 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes