Information card for entry 2225473

Structure parameters

• Chemical name: [4'-(3-Pyridyl)-2,2';6',2''-terpyridine]dithiocyanatocopper(II)
• Formula: C22 H14 Cu N6 S2
• Calculated formula: C22 H14 Cu N6 S2
• SMILES: [Cu]12([n]3ccccc3c3[n]1c(cc(c3)c1cccnc1)c1[n]2cccc1)(N=C=S)N=C=S
• Title of publication: [4'-(3-Pyridyl)-2,2';6',2''-terpyridine]dithiocyanatocopper(II)
• Authors of publication: Hu, Dongcheng; Feng, Hua; Hu, Changqiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m442
• a: 8.2171 ± 0.0006 Å
• b: 23.012 ± 0.002 Å
• c: 11.2279 ± 0.0008 Å
• α: 90°
• β: 99.079 ± 0.001°
• γ: 90°
• Cell volume: 2096.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes