Information card for entry 2210251

Structure parameters

• Chemical name: Bis(benzimidazole-κN)bis(3,5-dihydroxybenzoato-κO)copper(II) trihydrate
• Formula: C28 H28 Cu N4 O11
• Calculated formula: C28 H28 Cu N4 O11
• SMILES: [Cu](OC(=O)c1cc(O)cc(O)c1)(OC(=O)c1cc(O)cc(O)c1)([n]1c[nH]c2ccccc12)[n]1c[nH]c2ccccc12.O.O.O
• Title of publication: Bis(benzimidazole-κ<i>N</i>)bis(3,5-dihydroxybenzoato-κ<i>O</i>)copper(II) trihydrate
• Authors of publication: Xuan Huang; Li-Ping Xiao; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2246 - m2248
• a: 16.313 ± 0.005 Å
• b: 9.74 ± 0.002 Å
• c: 17.838 ± 0.005 Å
• α: 90°
• β: 97.605 ± 0.012°
• γ: 90°
• Cell volume: 2809.3 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes