Information card for entry 2212436

Structure parameters

• Chemical name: {2-[3-(Dimethylammonio)propyliminomethyl]-6- methoxyphenolato}diisothiocyanatozinc(II) chloroform solvate
• Formula: C16 H21 Cl3 N4 O2 S2 Zn
• Calculated formula: C16 H21 Cl3 N4 O2 S2 Zn
• SMILES: [Zn]1([N](=Cc2cccc(OC)c2O1)CCC[NH+](C)C)(N=C=S)N=C=S.ClC(Cl)Cl
• Title of publication: {2-[3-(Dimethylammonio)propyliminomethyl]-6-methoxyphenolato}diisothiocyanatozinc(II) chloroform solvate
• Authors of publication: Zhang, Qi-Wei; Wang, Gui-Xian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m652 - m653
• a: 8.4779 ± 0.0017 Å
• b: 13.446 ± 0.003 Å
• c: 20.441 ± 0.004 Å
• α: 90°
• β: 98.69 ± 0.03°
• γ: 90°
• Cell volume: 2303.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes