Information card for entry 2214357

Structure parameters

• Chemical name: {2-(2-Pyridyl)-5-[(2-pyridylmethylidene)aminomethyl]-1,3- oxazoline-κ^4^N}bis(thiocyanato-κN)nickel(II)
• Formula: C17 H16 N6 Ni O S2
• Calculated formula: C17 H16 N6 Ni O S2
• SMILES: [Ni]123([n]4ccccc4[C@H]4[NH]1C[C@H](O4)C[N]2=Cc1[n]3cccc1)(N=C=S)N=C=S
• Title of publication: {2-(2-Pyridyl)-5-[(2-pyridylmethylidene)aminomethyl]-1,3-oxazoline-κ^4^<i>N</i>}bis(thiocyanato-κ<i>N</i>)nickel(II)
• Authors of publication: Hai-Ying Fu; Jian-Min Dou; Da-Cheng Li; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1793 - m1795
• a: 8.524 ± 0.005 Å
• b: 15.044 ± 0.009 Å
• c: 15.218 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1951 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1637
• 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