Information card for entry 2234625

Structure parameters

• Chemical name: (Methanol-κ<i>O</i>){1-[2-(piperazin-4-ium-1-yl- κ<i>N</i>^1^)ethyliminomethyl-κ<i>N</i>]naphthalen-2-olato- κ<i>O</i>}bis(thiocyanato-κ<i>N</i>)nickel(II) methanol monosolvate
• Formula: C21 H29 N5 Ni O3 S2
• Calculated formula: C21 H29 N5 Ni O3 S2
• SMILES: [Ni]12(Oc3c(c4c(cc3)cccc4)C=[N]1CC[N]12CC[NH2+]CC1)([OH]C)(N=C=S)N=C=S.OC
• Title of publication: (Methanol-κ<i>O</i>){1-[2-(piperazin-4-ium-1-yl-κ<i>N</i>^1^)ethyliminomethyl-κ<i>N</i>]naphthalen-2-olato-κ<i>O</i>}bis(thiocyanato-κ<i>N</i>)nickel(II) methanol monosolvate
• Authors of publication: Li, Pin-Ai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m549
• a: 9.742 ± 0.0019 Å
• b: 15.304 ± 0.003 Å
• c: 18.302 ± 0.005 Å
• α: 90°
• β: 116.01 ± 0.02°
• γ: 90°
• Cell volume: 2452.3 ± 1 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: 0.1661
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes