Information card for entry 2011197

Structure parameters

• Common name: Bis(diethanolamine)bis(isothiocyanato)nickel(II)
• Chemical name: Bis(2,2-́iminodiethanol)bis(isothiocyanato)nickel(II)
• Formula: C10 H22 N4 Ni O4 S2
• Calculated formula: C10 H22 N4 Ni O4 S2
• SMILES: C(=N[Ni]12([OH]CC[NH]1CCO)(N=C=S)[NH](CC[OH]2)CCO)=S
• Title of publication: <i>trans</i>-Bis(diethanolamine)bis(isothiocyanato)nickel(II)
• Authors of publication: Yilmaz, Veysel T.; Karadağ, Ahmet; Thöne, Carsten; Herbst-Irmer, Regine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 948 - 949
• a: 6.8157 ± 0.0008 Å
• b: 8.3508 ± 0.001 Å
• c: 14.725 ± 0.002 Å
• α: 90°
• β: 100.119 ± 0.01°
• γ: 90°
• Cell volume: 825.06 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes