Information card for entry 2226994

Structure parameters

• Chemical name: {2-[2-(Isopropylamino)ethyliminomethyl]-5-methoxyphenolato} (thiocyanato-κ<i>N</i>)nickel(II)
• Formula: C14 H19 N3 Ni O2 S
• Calculated formula: C14 H19 N3 Ni O2 S
• SMILES: [Ni]12([N](=Cc3c(O2)cc(OC)cc3)CC[NH]1C(C)C)N=C=S
• Title of publication: {2-[2-(Isopropylamino)ethyliminomethyl]-5-methoxyphenolato}(thiocyanato-κ<i>N</i>)nickel(II)
• Authors of publication: Yue, Si-Yu; Lu, Jiu-Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m935
• a: 12.5653 ± 0.001 Å
• b: 11.5197 ± 0.0009 Å
• c: 12.6916 ± 0.001 Å
• α: 90°
• β: 119.393 ± 0.004°
• γ: 90°
• Cell volume: 1600.6 ± 0.2 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: 0.0802
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes