Information card for entry 2013787

Structure parameters

• Chemical name: (1,10-phenantholine-κ^2^N,N')(μ~3~-thiosulfato-κ^3^S:S:O)cadmium(II)
• Formula: C12 H8 Cd N2 O3 S2
• Calculated formula: C12 H8 Cd N2 O3 S2
• SMILES: [Cd]12(SS(=O)(=O)[O-])([n]3cccc4ccc5ccc[n]1c5c34)[S](S(=O)(=O)[O-])[Cd]13([n]4cccc5ccc6ccc[n]1c6c45)[S](S(=O)(=O)O2)[Cd]1([n]2cccc4ccc5ccc[n]1c5c24)[S](S(=O)(=O)O3)[Cd]1[n]2cccc3ccc4ccc[n]1c4c23
• Title of publication: A novel five-coordinate cadmium phenanthroline thiosulfate
• Authors of publication: Harvey, Miguel; Baggio, Sergio; Pardo, Helena; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: m79 - m81
• a: 6.52 ± 0.0013 Å
• b: 10.172 ± 0.002 Å
• c: 18.871 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1251.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes