Information card for entry 7052293

Structure parameters

• Formula: C14 H14 B2 N2 O8 Pd S4
• Calculated formula: C14 H14 B2 N2 O8 Pd S4
• SMILES: B(O)(O)c1ccc[nH+]c1.C1(=O)C(=O)S[Pd]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: 3.9415 ± 0.0008 Å
• b: 10.164 ± 0.002 Å
• c: 13.431 ± 0.003 Å
• α: 100.46 ± 0.03°
• β: 94.77 ± 0.03°
• γ: 98.41 ± 0.03°
• Cell volume: 520.1 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No