Information card for entry 2215673

Structure parameters

• Chemical name: Aqua(hexamethylenetetramine-κN)bis(methanol)bis(thiocyanato-κN)nickel(II)
• Formula: C10 H22 N6 Ni O3 S2
• Calculated formula: C10 H22 N6 Ni O3 S2
• SMILES: [Ni](N=C=S)(N=C=S)([N]12CN3CN(CN(C3)C2)C1)([OH]C)([OH]C)[OH2]
• Title of publication: Aqua(hexamethylenetetramine-κ<i>N</i>)bis(methanol)bis(thiocyanato-κ<i>N</i>)nickel(II)
• Authors of publication: Bai, Yan; Shang, Wei-Li; Zhang, Fu-Lian; Pan, Xiao-Jing; Niu, Xiao-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2628 - m2628
• a: 14.069 ± 0.003 Å
• b: 15.312 ± 0.003 Å
• c: 16.036 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3454.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes