Information card for entry 7052291

Structure parameters

• Formula: C14 H14 B2 Cu N2 O8 S4
• Calculated formula: C14 H14 B2 Cu N2 O8 S4
• SMILES: B(O)(O)c1ccc[nH+]c1.C1(=O)C(=O)S[Cu]2(S1)SC(=O)C(=O)S2.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: 3.8956 ± 0.0008 Å
• b: 10.119 ± 0.002 Å
• c: 13.447 ± 0.003 Å
• α: 100.74 ± 0.03°
• β: 94.97 ± 0.03°
• γ: 97.65 ± 0.03°
• Cell volume: 512.8 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No