Information card for entry 1569026

Structure parameters

• Formula: C5 H8 I2 N2 O6
• Calculated formula: C5 H8 I2 N2 O6
• 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: 13.1616 ± 0.0008 Å
• b: 13.0126 ± 0.0008 Å
• c: 6.7544 ± 0.0004 Å
• α: 90°
• β: 98.802 ± 0.005°
• γ: 90°
• Cell volume: 1143.18 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No