Information card for entry 4021393

Structure parameters

• Chemical name: Potassium 2,6-dimethylcyclohexanone-2,6-bis(diazeniumdiolate), Compound 15b
• Formula: C8 H12 K2 N4 O5
• Calculated formula: C8 H12 K2 N4 O5
• SMILES: [K+].[K+].[O-]N(N=O)[C@@]1(C(=O)[C@](N([O-])N=O)(CCC1)C)C
• Title of publication: Synthesis of Diazeniumdiolates from the Reactions of Nitric Oxide with Enolates
• Authors of publication: Navamoney Arulsamy; D. Scott Bohle
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 572 - 581
• a: 13.5041 ± 0.0017 Å
• b: 6.7097 ± 0.0007 Å
• c: 14.271 ± 0.004 Å
• α: 90°
• β: 109.973 ± 0.014°
• γ: 90°
• Cell volume: 1215.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No