Information card for entry 7040803

Structure parameters

• Formula: C2 H Cu N4 O2
• Calculated formula: C2 H Cu N4 O2
• 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: 4.8489 ± 0.0011 Å
• b: 9.475 ± 0.002 Å
• c: 10.518 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 483.23 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0372
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No