Information card for entry 7022620

Structure parameters

• Formula: C14 H24 N6 Ni O8 S2
• Calculated formula: C14 H24 N6 Ni O8 S2
• Title of publication: Mg(II)-induced second-harmonic generation based on bis-monodentate coordination mode of thiobarbiturate.
• Authors of publication: Gong, Yun; Hao, Zhi; Li, JingHua; Wu, Tao; Lin, JianHua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 6489 - 6494
• a: 16.8944 ± 0.0002 Å
• b: 16.8944 ± 0.0002 Å
• c: 7.5454 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2153.61 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No