Information card for entry 2223388

Structure parameters

• Chemical name: Tetraaquabis[2-(thiosemicarbazonomethyl)benzenesulfonato]calcium(II)
• Formula: C16 H24 Ca N6 O10 S4
• Calculated formula: C16 H24 Ca N6 O10 S4
• SMILES: C(=N\NC(=S)N)/c1c(cccc1)S(=O)(=O)O[Ca]([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c(cccc1)c1/C=N/NC(N)=S
• Title of publication: Tetraaquabis[2-(thiosemicarbazonomethyl)benzenesulfonato]calcium(II)
• Authors of publication: Wei, Zhang; Yuan-Tao, Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: m1195
• a: 6.9123 ± 0.0011 Å
• b: 9.6383 ± 0.0013 Å
• c: 10.9481 ± 0.0017 Å
• α: 64.372 ± 0.001°
• β: 87.708 ± 0.002°
• γ: 83.225 ± 0.002°
• Cell volume: 652.99 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes