Information card for entry 4027425

Structure parameters

• Chemical name: Bis(tetramethylammonium) Methylbutenoate-2-hydroxylate-3-diazeniumdiolate trihydrate methanolate
• Formula: C14 H40 N4 O9
• Calculated formula: C14 H40 N4 O9
• SMILES: CC([O-])=C(N(=N[O-])=O)C(=O)OC.[N+](C)(C)(C)C.[N+](C)(C)(C)C.CO.O.O.O
• Title of publication: E versus Z Diazeniumdiolation of Acetoacetate-Derived Carbanions
• Authors of publication: Navamoney Arulsamy; D. Scott Bohle; Carla L. Holman; Inna Perepichka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7313 - 7318
• a: 8.6034 ± 0.0001 Å
• b: 8.8273 ± 0.0001 Å
• c: 29.7562 ± 0.0003 Å
• α: 90°
• β: 92.384 ± 0.001°
• γ: 90°
• Cell volume: 2257.87 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No