Information card for entry 2228751

Structure parameters

• Common name: <i>trans</i>-Bis(dimethyl sulfoxide-κ<i>O</i>)bis(thiosemicarbazide-κ^2^<i>N</i>^1^,<i>S</i>)cadmium(II) dipicrate dihydrate
• Chemical name: <i>trans</i>-Bis(dimethyl sulfoxide-κ<i>O</i>)bis(thiosemicarbazide-κ^2^<i>N</i>^1^,<i>S</i>)cadmium bis(2,4,6-trinitrophenolate) dihydrate
• Formula: C18 H30 Cd N12 O18 S4
• Calculated formula: C18 H30 Cd N12 O18 S4
• SMILES: C1(=[S][Cd]2([NH2]N1)([NH2]NC(=[S]2)N)([O]=S(C)C)[O]=S(C)C)N.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O
• Title of publication: <i>trans</i>-Bis(dimethyl sulfoxide-κ<i>O</i>)bis(thiosemicarbazide-κ^2^<i>N</i>^1^,<i>S</i>)cadmium dipicrate dihydrate
• Authors of publication: Shanthakumari, R.; Hema, R.; Ramamurthy, K.; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m127
• a: 5.3496 ± 0.0003 Å
• b: 11.0788 ± 0.0006 Å
• c: 15.0049 ± 0.0008 Å
• α: 98.745 ± 0.005°
• β: 98.288 ± 0.004°
• γ: 95.032 ± 0.005°
• Cell volume: 864.3 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0256
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes