Information card for entry 2204832

Structure parameters

• Chemical name: [4'-(2-Pyridyl)-2,2':6',2''-terpyridine-κ^3^N,N',N'']thiocyanatocopper(II) thiocynate
• Formula: C22 H14 Cu N6 S2
• Calculated formula: C22 H14 Cu N6 S2
• SMILES: [Cu]12(SC#N)([n]3ccccc3c3[n]1c(cc(c3)c1ncccc1)c1[n]2cccc1)N=C=S
• Title of publication: [4'-(2-Pyridyl)-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']isothiocyanatocopper(II) thiocyanate
• Authors of publication: Hou, Lei; Li, Dan; Yin, Ye-Gao; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m21 - m22
• a: 8.6898 ± 0.0006 Å
• b: 30.008 ± 0.002 Å
• c: 8.1262 ± 0.0006 Å
• α: 90°
• β: 103.622 ± 0.001°
• γ: 90°
• Cell volume: 2059.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.067
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No