Information card for entry 2215385

Structure parameters

• Chemical name: (Phenylmethanethiolato)(1,5,9-triazacyclododecane)zinc(II) thiocyanate
• Formula: C17 H28 N4 S2 Zn
• Calculated formula: C17 H28 N4 S2 Zn
• SMILES: [Zn]12(SCc3ccccc3)[NH]3CCC[NH]1CCC[NH]2CCC3.[S-]C#N
• Title of publication: (Phenylmethanethiolato)(1,5,9-triazacyclododecane)zinc(II) thiocyanate
• Authors of publication: Görls, Helmar; Johannes Notni; Anders, Ernst
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2556 - m2556
• a: 15.6005 ± 0.0007 Å
• b: 8.8031 ± 0.0004 Å
• c: 16.2518 ± 0.0006 Å
• α: 90°
• β: 117.777 ± 0.002°
• γ: 90°
• Cell volume: 1974.72 ± 0.15 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes