Information card for entry 7714017

Structure parameters

• Formula: C4 H4 Br N7 Zn
• Calculated formula: C4 H4 Br N7 Zn
• Title of publication: Refinement of the sensitive azides via in situ generated azole-based metal−organic frameworks towards stable energetic materials
• Authors of publication: Xie, Haohui; Weng, Jiao-Lin; Song, Ji-Xing; Yang, Wen-Jing; Wang, Qin; Cui, Meng; Zheng, Fa-Kun; Qiu, Renhui; Xu, Jian-Gang
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 7.5758 ± 0.0005 Å
• b: 9.6474 ± 0.0007 Å
• c: 11.2541 ± 0.0006 Å
• α: 90°
• β: 94.383 ± 0.006°
• γ: 90°
• Cell volume: 820.12 ± 0.09 ų
• Cell temperature: 295.41 ± 0.1 K
• Ambient diffraction temperature: 295.41 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No