Information card for entry 7102325

Structure parameters

• Formula: C12 H14 N4 S4 Zn
• Calculated formula: C12 H14 N4 S4 Zn
• SMILES: [Zn]12(SC(=S)n3[n]1c(cc3C)C)SC(=S)n1[n]2c(cc1C)C
• Title of publication: Unique formation of two high-nuclearity metallamacrocycles from a mononuclear complex [Zn(dmpzdtc)2] (dmpzdtc=3,5-dimethylpyrazole-1-dithiocarboxylate) via CS2 elimination.
• Authors of publication: Li, Hong-Xi; Wu, Hua-Zhou; Zhang, Wen-Hua; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 47
• Pages of publication: 5052 - 5054
• a: 8.8341 ± 0.0018 Å
• b: 14.938 ± 0.003 Å
• c: 24.781 ± 0.005 Å
• α: 90°
• β: 94.72 ± 0.03°
• γ: 90°
• Cell volume: 3259.1 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No