Information card for entry 7052292

Structure parameters

• Formula: C14 H14 B2 N2 Ni O8 S4
• Calculated formula: C14 H14 B2 N2 Ni O8 S4
• SMILES: B(O)(O)c1ccc[nH+]c1.C1(=O)C(=O)S[Ni]2(SC(=O)C(=O)S2)S1.B(c1ccc[nH+]c1)(O)O
• Title of publication: Pyridinium boronic acid salts in crystal synthesis
• Authors of publication: Kara, Hulya; Adams, Christopher J.; Orpen, A. Guy; Podesta, Thomas J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1461
• a: 3.905 ± 0.0008 Å
• b: 10.22 ± 0.002 Å
• c: 13.302 ± 0.003 Å
• α: 101.79 ± 0.03°
• β: 95.13 ± 0.03°
• γ: 98.09 ± 0.03°
• Cell volume: 510.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No