Information card for entry 2232866

Structure parameters

• Chemical name: Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>-bis{(acetato- κ^2^<i>O</i>,<i>O</i>')bis[3-(1<i>H</i>-imidazol-1-yl- κ<i>N</i>^3^)-1-phenylpropan-1-one]cadmium} tetrahydrate
• Formula: C56 H68 Cd2 N8 O16
• Calculated formula: C56 H68 Cd2 N8 O16
• SMILES: O1C(=[O][Cd]21([O](C(=O)C)[Cd]1([n]3ccn(CCC(=O)c4ccccc4)c3)([n]3ccn(c3)CCC(=O)c3ccccc3)([O]=C(O1)C)[O]2C(=O)C)([n]1ccn(CCC(=O)c2ccccc2)c1)[n]1ccn(c1)CCC(=O)c1ccccc1)C.O.O.O.O
• Title of publication: Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>-bis{(acetato-κ^2^<i>O</i>,<i>O</i>')bis[3-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)-1-phenylpropan-1-one]cadmium} tetrahydrate
• Authors of publication: Guo, Jian-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1884
• a: 18.818 ± 0.003 Å
• b: 10.649 ± 0.0017 Å
• c: 15.864 ± 0.003 Å
• α: 90°
• β: 112.036 ± 0.002°
• γ: 90°
• Cell volume: 2946.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes