Information card for entry 1569022

Structure parameters

• Formula: C5 H8 Br3 N O3
• Calculated formula: C5 H8 Br3 N O3
• SMILES: BrCC(CBr)(CON(=O)=O)CBr
• Title of publication: Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity.
• Authors of publication: Lease, Nicholas; Spielvogel, Kyle D.; Davis, Jack V.; Tisdale, Jeremy T.; Klamborowski, Lisa M.; Cawkwell, M. J.; Manner, Virginia W.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 7044 - 7056
• a: 7.0321 ± 0.0003 Å
• b: 11.3862 ± 0.0005 Å
• c: 7.2912 ± 0.0003 Å
• α: 90°
• β: 118.747 ± 0.002°
• γ: 90°
• Cell volume: 511.85 ± 0.04 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No