Information card for entry 2215180

Structure parameters

• Chemical name: (Acetato-κ^2^O,O')(aqua-κO)[1-(2-pyridylmethylidene-κN)semicarbazide-\ κ^2^N^1^,O](thiocyanato-κS)cadmium(II) monohydrate
• Formula: C10 H15 Cd N5 O5 S
• Calculated formula: C10 H15 Cd N5 O5 S
• SMILES: [Cd]123(SC#N)([O]=C(N[N]3=Cc4[n]1cccc4)N)(OC(=[O]2)C)[OH2].O
• Title of publication: (Acetato-κ^2^<i>O</i>,<i>O</i>')(aqua-κ<i>O</i>)[1-(2-pyridylmethylidene-κ<i>N</i>)semicarbazide-κ^2^<i>N</i>^1^,<i>O</i>](thiocyanato-κ<i>S</i>)cadmium(II) monohydrate
• Authors of publication: Ling-Feng Deng; Gui-Quan Guo; Di-Chang Zhong; Ji-Hua Deng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2434 - m2435
• a: 14.767 ± 0.001 Å
• b: 7.7345 ± 0.0007 Å
• c: 13.964 ± 0.001 Å
• α: 90°
• β: 99.34 ± 0.001°
• γ: 90°
• Cell volume: 1573.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes