Information card for entry 4027768

Structure parameters

• Formula: C8 H11 N3 O2
• Calculated formula: C8 H11 N3 O2
• SMILES: O=N(=NOCc1ccccc1)NC
• Title of publication: O2-Functionalized Methylamine Diazeniumdiolates: Evidence for E-Z Equilibration in an Acyclic System
• Authors of publication: Debanjan Biswas; Ryan J. Holland; Jeffrey R. Deschamps; Zhao Cao; Larry K. Keefer; Joseph E. Saavedra
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10804 - 10810
• a: 22.122 ± 0.004 Å
• b: 5.367 ± 0.001 Å
• c: 16.713 ± 0.003 Å
• α: 90°
• β: 112.172 ± 0.004°
• γ: 90°
• Cell volume: 1837.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No