Information card for entry 2224906

Structure parameters

• Chemical name: Bis{2-ethoxy-6-[2- (isopropylammonio)ethyliminomethyl]phenolato}dithiocyanatonickel(II)
• Formula: C30 H44 N6 Ni O4 S2
• Calculated formula: C30 H44 N6 Ni O4 S2
• SMILES: c12c(cccc2C=[N]([Ni]2(N=C=S)(O1)([N](=Cc1c(c(ccc1)OCC)O2)CC[NH2+]C(C)C)N=C=S)CC[NH2+]C(C)C)OCC
• Title of publication: Bis{2-ethoxy-6-[2-(isopropylammonio)ethyliminomethyl]phenolato}dithiocyanatonickel(II)
• Authors of publication: Wang, Chen-Yi; Ye, Jin-Yun; Wu, Xiang; Yuan, Cai-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: m118
• a: 24.958 ± 0.003 Å
• b: 14.016 ± 0.002 Å
• c: 9.613 ± 0.002 Å
• α: 90°
• β: 91.73 ± 0.02°
• γ: 90°
• Cell volume: 3361.2 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes