Information card for entry 2230361

Structure parameters

• Chemical name: Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ<i>N</i>^1^]copper(II) dihydrate
• Formula: C18 H24 Cu N6 O10
• Calculated formula: C18 H24 Cu N6 O10
• SMILES: [Cu]([OH2])([n]1cn(c2ccc(C(=O)[O-])cc2)cn1)([n]1cn(c2ccc(C(=O)[O-])cc2)cn1)([OH2])([OH2])[OH2].O.O
• Title of publication: Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ<i>N</i>^1^]copper(II) dihydrate
• Authors of publication: Xu, Shuzhi; Shao, Wenxin; Yu, Miao; Gong, Guihua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m777
• a: 7.3001 ± 0.0004 Å
• b: 7.9904 ± 0.0005 Å
• c: 9.8995 ± 0.0006 Å
• α: 85.343 ± 0.001°
• β: 73.243 ± 0.001°
• γ: 79.032 ± 0.001°
• Cell volume: 542.61 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes