Information card for entry 8102824

Structure parameters

• Chemical name: 2-[2-(1-Pyridin-2-yl-ethylideneamino)-ethylamino]-ethanol Zinc(II)diisothiocyanat, C~13~H~17~N~5~ZnS~2~
• Formula: C13 H17 N5 O S2 Zn
• Calculated formula: C13 H17 N5 O S2 Zn
• SMILES: [Zn]12([NH](CCO)CC[N]1=C(C)c1[n]2cccc1)(N=C=S)N=C=S
• Title of publication: Crystal structure of diisothiocyanato-{2-[2-(1-pyridin-2-yl-ethylideneamino)ethylamino]ethanol}zinc(II), Zn(NCS)2(C11H17N3O)
• Authors of publication: Ya-Ning Guo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 679
• a: 8.143 ± 0.001 Å
• b: 9.1791 ± 0.0012 Å
• c: 12.6769 ± 0.0014 Å
• α: 74.256 ± 0.001°
• β: 75.117 ± 0.002°
• γ: 71.838 ± 0.001°
• Cell volume: 851.04 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No