Information card for entry 7213249

Structure parameters

• Chemical name: Disodium salt of5-N-sulfinohydroxylamino-2-pyridinesulfonic acid ?
• Formula: C5 H11.5 N2 Na2 O11 S2
• Calculated formula: C5 H11 N2 Na2 O11 S2
• SMILES: c1(ncc(cc1)N(S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].O.[Na+].O.O.O
• Title of publication: The reaction of 3-nitropyridine with sulfite ions; a pathway to 2,5-disubstituted pyridines
• Authors of publication: Bakke, Jan M.; Ranes, Eli; Rømming, Christian; Sletvold, Ingrid
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 8
• Pages of publication: 1241
• a: 5.4023 ± 0.0001 Å
• b: 11.5582 ± 0.0003 Å
• c: 12.6662 ± 0.0003 Å
• α: 66.521 ± 0.001°
• β: 79.97 ± 0.001°
• γ: 88.055 ± 0.001°
• Cell volume: 713.77 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No