Information card for entry 1569020

Structure parameters

• Formula: C5 H8 I N3 O9
• Calculated formula: C5 H7.5 I N3 O9
• SMILES: ICC(CON(=O)=O)(CON(=O)=O)CON(=O)=O
• 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: 6.737 ± 0.0004 Å
• b: 12.6197 ± 0.0007 Å
• c: 27.5521 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2342.4 ± 0.2 ų
• Cell temperature: 305 K
• Ambient diffraction temperature: 305 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No