Information card for entry 2225546

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[triaquasulfatozinc(II)]-μ-3,3'-bis(3-pyridyl)- 1,1'-(<i>m</i>-phenylene)diurea] methanol solvate monohydrate]
• Formula: C19 H28 N6 O11 S Zn
• Calculated formula: C19 H28 N6 O11 S Zn
• SMILES: [Zn]([n]1cc(ccc1)NC(=O)Nc1cccc(c1)NC(=O)Nc1cnccc1)(OS(=O)(=O)[O-])([OH2])([OH2])([OH2])[n]1cc(NC(=O)Nc2cccc(NC(=O)Nc3c[n]([Zn](OS(=O)(=O)[O-])([OH2])([OH2])[OH2])ccc3)c2)ccc1.O.OC.O.OC
• Title of publication: <i>catena</i>-Poly[[[triaquasulfatozinc(II)]-μ-3,3'-bis(3-pyridyl)-1,1'-(<i>m</i>-phenylene)diurea] methanol solvate monohydrate]
• Authors of publication: Adarsh, N. N.; Dastidar, Parthasarathi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m413 - m414
• a: 6.4831 ± 0.0007 Å
• b: 19.265 ± 0.002 Å
• c: 9.7062 ± 0.0011 Å
• α: 90°
• β: 98.848 ± 0.002°
• γ: 90°
• Cell volume: 1197.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes