Information card for entry 7022621

Structure parameters

• Formula: C8 H6 Co N4 O6 S2
• Calculated formula: C8 H6 Co N4 O6 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: 6.8866 ± 0.0006 Å
• b: 7.0305 ± 0.0006 Å
• c: 7.2471 ± 0.0006 Å
• α: 91.537 ± 0.007°
• β: 102.694 ± 0.007°
• γ: 113.507 ± 0.008°
• Cell volume: 311.31 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No