Information card for entry 2225104

Structure parameters

• Chemical name: {2-[2-(Ethylamino)ethyliminomethyl]-5-methoxyphenolato}thiocyanatonickel(II)
• Formula: C13 H17 N3 Ni O2 S
• Calculated formula: C13 H17 N3 Ni O2 S
• SMILES: [Ni]12([N](=Cc3c(O2)cc(OC)cc3)CC[NH]1CC)N=C=S
• Title of publication: {2-[2-(Ethylamino)ethyliminomethyl]-5-methoxyphenolato}thiocyanatonickel(II)
• Authors of publication: Liu, Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: m195
• a: 9.298 ± 0.007 Å
• b: 19.679 ± 0.014 Å
• c: 8.461 ± 0.007 Å
• α: 90°
• β: 111.716 ± 0.011°
• γ: 90°
• Cell volume: 1438.3 ± 1.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes