Information card for entry 7056099

Structure parameters

• Formula: C6 H6 N12 O4
• Calculated formula: C6 H6 N12 O4
• SMILES: N#N=Nc1c(N(=O)=O)c(N(=O)=O)nn1CCn1nnnc1N
• Title of publication: Resolving Synthetic Challenges Faced in the Syntheses of Asymmetric N,N’-Ethylene-Bridged Energetic Compounds
• Authors of publication: Shreeve, Jean'ne M.; Kumar, Dheeraj; Imler, Gregory H.; Parrish, Damon A.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 4040 - 4047
• a: 6.5577 ± 0.0007 Å
• b: 31.045 ± 0.003 Å
• c: 5.842 ± 0.0006 Å
• α: 90°
• β: 95.054 ± 0.002°
• γ: 90°
• Cell volume: 1184.7 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No