Information card for entry 2201435

Structure parameters

• Common name: diaquadinitratothiabendazolecopper(II)
• Formula: C10 H11 Cu N5 O8 S
• Calculated formula: C10 H11 Cu N5 O8 S
• SMILES: [Cu]1(ON(=O)=O)(ON(=O)=O)([OH2])([OH2])[n]2c([nH]c3ccccc23)c2[n]1csc2
• Title of publication: Supramolecular self-assembly <i>via</i> inter-ligands hydrogen bonds in [Cu(H~2~O)~2~(NO~3~)~2~(tb)] (tb is thiabendazole)
• Authors of publication: Sethuraman, Velusamy; Stanley, Nithianantham; Thomas Muthiah, Packianathan; Karunakaran, Chandran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: m392 - m395
• a: 7.58 ± 0.004 Å
• b: 20.065 ± 0.005 Å
• c: 10.606 ± 0.002 Å
• α: 90°
• β: 109.51 ± 0.03°
• γ: 90°
• Cell volume: 1520.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes