Information card for entry 1569021

Structure parameters

• Formula: C5 H8 Cl3 N O3
• Calculated formula: C5 H8 Cl3 N O3
• SMILES: ClCC(CON(=O)=O)(CCl)CCl
• 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: 12.074 ± 0.004 Å
• b: 6.959 ± 0.003 Å
• c: 22.562 ± 0.009 Å
• α: 90°
• β: 90.017 ± 0.013°
• γ: 90°
• Cell volume: 1895.7 ± 1.3 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No