Information card for entry 2221334

Structure parameters

• Chemical name: {2-[3-(dimethylammonio)propyliminomethyl]phenolato}dithiocyanatozinc(II)
• Formula: C14 H18 N4 O S2 Zn
• Calculated formula: C14 H18 N4 O S2 Zn
• SMILES: [Zn]1(Oc2c(cccc2)C=[N]1CCC[NH+](C)C)(N=C=S)N=C=S
• Title of publication: Redetermination of {2-[3-(dimethylammonio)propyliminomethyl]phenolato}dithiocyanatozinc(II)
• Authors of publication: Hong, Zhe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m419
• a: 9.85 ± 0.002 Å
• b: 14.931 ± 0.003 Å
• c: 12.29 ± 0.003 Å
• α: 90°
• β: 101.45 ± 0.002°
• γ: 90°
• Cell volume: 1771.5 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes