Information card for entry 7040256

Structure parameters

• Common name: 5
• Chemical name: 5
• Formula: C8 H5 I2 N7 O4
• Calculated formula: C8 H5 I2 N7 O4
• SMILES: Ic1nn2CCn3nc(I)c(N(=O)=O)c3Nc2c1N(=O)=O
• Title of publication: Electrophilic iodination: a gateway to high iodine compounds and energetic materials.
• Authors of publication: Chand, Deepak; He, Chunlin; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13827 - 13833
• a: 16.6797 ± 0.0006 Å
• b: 8.9136 ± 0.0003 Å
• c: 9.1213 ± 0.0003 Å
• α: 90°
• β: 98.956 ± 0.002°
• γ: 90°
• Cell volume: 1339.59 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0536
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No