Information card for entry 2208562

Structure parameters

• Chemical name: Bis{2-[2-(diethylamino)ethyliminomethyl]-4- nitrophenolato}dithiocyanatonickel(II) dihydrate
• Formula: C28 H42 N8 Ni O8 S2
• Calculated formula: C28 H42 N8 Ni O8 S2
• SMILES: c12c(ccc(c1)N(=O)=O)O[Ni]1([N](=C2)CC[NH+](CC)CC)(N=C=S)([N](=Cc2c(ccc(c2)N(=O)=O)O1)CC[NH+](CC)CC)N=C=S.O.O
• Title of publication: Bis{2-[2-(diethylamino)ethyliminomethyl]-4-nitrophenolato}dithiocyanatonickel(II) dihydrate
• Authors of publication: You, Zhong-Lu; Niu, Shu-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m922 - m924
• a: 6.909 ± 0.001 Å
• b: 20.183 ± 0.002 Å
• c: 12.554 ± 0.001 Å
• α: 90°
• β: 102.84 ± 0.01°
• γ: 90°
• Cell volume: 1706.8 ± 0.3 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: 0.0451
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes