Information card for entry 7040801

Structure parameters

• Formula: C5 H7 Cu N8 O3
• Calculated formula: C5 H7 Cu N8 O3
• Title of publication: Copper-based energetic MOFs with 3-nitro-1H-1,2,4-triazole: solvent-dependent syntheses, structures and energetic performances.
• Authors of publication: Qu, Xiaoni; Zhai, Lianjie; Wang, Bozhou; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17304 - 17311
• a: 9.474 ± 0.002 Å
• b: 20.735 ± 0.006 Å
• c: 6.5828 ± 0.0019 Å
• α: 90°
• β: 123.695 ± 0.003°
• γ: 90°
• Cell volume: 1075.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0924
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No