Information card for entry 2204919

Structure parameters

• Chemical name: 2,3,5,6-tetramethylpyrazine 1,4-dioxide–diaquadithiocyanatezinc(II) (1/1)
• Formula: C10 H16 N4 O4 S2 Zn
• Calculated formula: C10 H16 N4 O4 S2 Zn
• SMILES: C(=N[Zn](N=C=S)([OH2])[OH2])=S.Cc1n(c(C)c(C)n(c1C)=O)=O
• Title of publication: The 1:1 adduct of 2,3,5,6-tetramethylpyrazine 1,4-dioxide and diaquabis(thiocyanato-κ<i>N</i>)zinc(II) (ATD)
• Authors of publication: Shi, Jing-Min; Zhang, Xia; Lu, Jian-Jun; Liu, Lian-Dong; Ma, Jian-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m47 - m49
• a: 15.563 ± 0.004 Å
• b: 7.2595 ± 0.0017 Å
• c: 15.425 ± 0.004 Å
• α: 90°
• β: 113.412 ± 0.003°
• γ: 90°
• Cell volume: 1599.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes