Information card for entry 2201647

Structure parameters

• Common name: salicylaldoximato 3,5-dinitrosalicylate dihydrate
• Chemical name: 2-hydroxybenzaldehyde oximato 3,5-dinitrosalicylate dihydrate
• Formula: C14 H15 N3 O11
• Calculated formula: C14 H15 N3 O11
• SMILES: c1(c(cc(cc1N(=O)=O)N(=O)=O)C(=O)[O-])O.c1(c(cccc1)C=[NH+]O)O.O.O
• Title of publication: Salicylaldoximium 3,5-dinitrosalicylate dihydrate
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1315 - o1317
• a: 7.0077 ± 0.0004 Å
• b: 8.5126 ± 0.0005 Å
• c: 28.5138 ± 0.0015 Å
• α: 90°
• β: 92.979 ± 0.001°
• γ: 90°
• Cell volume: 1698.66 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes