Information card for entry 7250684

Structure parameters

• Formula: C3 H2 I N3 O2
• Calculated formula: C3 H2 I N3 O2
• Title of publication: Noncovalent synergistic-directed crystallization (NSDC): a halogen engineering strategy for multifunctional energetic crystals
• Authors of publication: Li, Cong; Lu, Zu-jia; Zhang, Chao; Xu, Mei-qi; Zhao, Bin-shan; Yu, Qi-yao; Zhang, Jian-guo
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 31
• Pages of publication: 5346 - 5355
• a: 8.9073 ± 0.0006 Å
• b: 16.8666 ± 0.0011 Å
• c: 20.2753 ± 0.0013 Å
• α: 67.857 ± 0.006°
• β: 87.035 ± 0.006°
• γ: 77.872 ± 0.006°
• Cell volume: 2757.2 ± 0.3 ų
• Cell temperature: 117.95 ± 0.1 K
• Ambient diffraction temperature: 117.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No