Information card for entry 2218017

Structure parameters

• Chemical name: Bis{2-[2-(isopropylammonio)ethyliminomethyl]-6-methoxyphenolato}nickel(II) dithiocyanate
• Formula: C28 H40 N6 Ni O4 S2
• Calculated formula: C28 H40 N6 Ni O4 S2
• SMILES: c12c(cccc1OC)C=[N](CC[NH2+]C(C)C)[Ni]1(O2)[N](=Cc2c(c(ccc2)OC)O1)CC[NH2+]C(C)C.N#C[S-].N#C[S-]
• Title of publication: Bis{2-[2-(isopropylammonio)ethyliminomethyl]-6-methoxyphenolato}nickel(II) dithiocyanate
• Authors of publication: Ma, Hong-Bo; Jiang, Yan-Xia; Lei, Jun-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m597 - m598
• a: 13.52 ± 0.002 Å
• b: 9.81 ± 0.003 Å
• c: 24.102 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3196.7 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1629
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes