Information card for entry 2223903

Structure parameters

• Chemical name: [2-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)-1,10- phenanthroline-κ^2^<i>N</i>,<i>N</i>']bis(thiocyanato-κ<i>N</i>)cadmium(II)
• Formula: C19 H14 Cd N6 S2
• Calculated formula: C19 H14 Cd N6 S2
• SMILES: c1c2ccc3c4c2[n]2c(c1)n1c(C)cc(C)[n]1[Cd]2([n]4ccc3)(N=C=S)N=C=S
• Title of publication: [2-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>']bis(thiocyanato-κ<i>N</i>)cadmium(II)
• Authors of publication: Wang, Yu Qing; Meng, Lin; Shi, Jing Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1317
• a: 7.7324 ± 0.0015 Å
• b: 14.811 ± 0.003 Å
• c: 8.715 ± 0.0017 Å
• α: 90°
• β: 104.006 ± 0.002°
• γ: 90°
• Cell volume: 968.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes