Information card for entry 2205602

Structure parameters

• Chemical name: [N,N-Dimethyl-N'-(2-pyridylmethylene)ethane-1,2-diamine]dithiocyanatocopper(II)
• Formula: C12 H15 Cu N5 S2
• Calculated formula: C12 H15 Cu N5 S2
• SMILES: [Cu]12([n]3c(cccc3)C=[N]1CC[N]2(C)C)(N=C=S)N=C=S
• Title of publication: [<i>N,N</i>-Dimethyl-<i>N</i>'-(2-pyridylmethylene)ethane-1,2-diamine]dithiocyanatocopper(II)
• Authors of publication: Yue, Guo-Ren; Xu, Xin-Jian; Shi, Yu-Zhen; Feng, Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: m693 - m694
• a: 10.216 ± 0.001 Å
• b: 15.053 ± 0.002 Å
• c: 10.61 ± 0.001 Å
• α: 90°
• β: 91.164 ± 0.002°
• γ: 90°
• Cell volume: 1631.3 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes