Information card for entry 2227542

Structure parameters

• Chemical name: Bis{2-[3-(dimethylammonio)propyliminomethyl-κ<i>N</i>]-6-methoxyphenolato- κ<i>O</i>^1^}bis(thiocyanato-κ<i>N</i>)nickel(II)
• Formula: C28 H40 N6 Ni O4 S2
• Calculated formula: C28 H40 N6 Ni O4 S2
• SMILES: c12c(c(ccc1)OC)O[Ni]1([N](=C2)CCC[NH+](C)C)([N](=Cc2c(c(ccc2)OC)O1)CCC[NH+](C)C)(N=C=S)N=C=S
• Title of publication: Bis{2-[3-(dimethylammonio)propyliminomethyl-κ<i>N</i>]-6-methoxyphenolato-κ<i>O</i>^1^}bis(thiocyanato-κ<i>N</i>)nickel(II)
• Authors of publication: Xue, Ling-Wei; Zhao, Gan-Qing; Han, Yong-Jun; Chen, Li-Hua; Peng, Qin-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1352
• a: 16.228 ± 0.002 Å
• b: 15.642 ± 0.002 Å
• c: 13.3912 ± 0.0018 Å
• α: 90°
• β: 113.132 ± 0.002°
• γ: 90°
• Cell volume: 3125.9 ± 0.7 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: 0.0557
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes