Information card for entry 7719492

Structure parameters

• Formula: C12 H8 N6 Ni O6 S2
• Calculated formula: C12 H8 N6 Ni O6 S2
• Title of publication: Structural and electronic tuning of hybrid metal thiocyanate <i>N</i>-oxides.
• Authors of publication: Robertson, Grace M.; Jaffe, Adam
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 39
• Pages of publication: 14648 - 14653
• a: 22.6868 ± 0.0017 Å
• b: 7.1802 ± 0.0005 Å
• c: 10.1397 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1651.7 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No