Information card for entry 2232902

Structure parameters

• Chemical name: Bis(1<i>H</i>-benzotriazole-7-sulfonato-κ<i>O</i>)bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')cadmium dihydrate
• Formula: C36 H28 Cd N10 O8 S2
• Calculated formula: C36 H28 Cd N10 O8 S2
• SMILES: c1(c2c(ccc1)nn[nH]2)S(=O)(=O)O[Cd]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)OS(=O)(=O)c1c2c(ccc1)nn[nH]2.O.O
• Title of publication: Bis(1<i>H</i>-benzotriazole-7-sulfonato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium dihydrate
• Authors of publication: Zhu, Xiao-Hong; Cheng, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1698
• a: 7.5675 ± 0.0016 Å
• b: 10.238 ± 0.002 Å
• c: 11.974 ± 0.002 Å
• α: 79.852 ± 0.002°
• β: 77.948 ± 0.003°
• γ: 84.092 ± 0.003°
• Cell volume: 890.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes