Information card for entry 4036505

Structure parameters

• Formula: C13 H14 N6 O3
• Calculated formula: C13 H14 N6 O3
• SMILES: O(C(=O)C(N=N#N)(N=N#N)C(=O)c1ccccc1)C(C)(C)C
• Title of publication: Geminal Diazides Derived from 1,3-Dicarbonyls: A Protocol for Synthesis.
• Authors of publication: Erhardt, Hellmuth; Häring, Andreas P; Kotthaus, Andreas; Roggel, Markus; Tong, My Linh; Biallas, Phillip; Jübermann, Martin; Mohr, Fabian; Kirsch, Stefan F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12460 - 12469
• a: 8.3623 ± 0.0005 Å
• b: 9.5799 ± 0.0005 Å
• c: 10.5979 ± 0.0006 Å
• α: 103.936 ± 0.005°
• β: 91.136 ± 0.005°
• γ: 111.334 ± 0.005°
• Cell volume: 762.1 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No