Information card for entry 7218933

Structure parameters

• Formula: C6 H8 Cl0 Cu N14 O2
• Calculated formula: C6 H8 Cu N14 O2
• SMILES: c12c3n[nH]c[n]3[Cu]3(n1nnn2)[n]1c(n[nH]c1)c1n3nnn1.O.O
• Title of publication: Environmentally-friendly high-energy MOFs: crystal structure, thermostability, insensitivity and remarkable detonation performance
• Authors of publication: Liu, Xiangyu; Gao, Wenjuan; Sun, Panpan; Su, Zhiyong; Chen, Sanping; Wei, Qing; Xie, Gang; Gao, Shengli
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 831 - 836
• a: 7.1861 ± 0.0014 Å
• b: 7.5759 ± 0.0014 Å
• c: 7.6549 ± 0.0014 Å
• α: 89.212 ± 0.004°
• β: 63.414 ± 0.003°
• γ: 64.027 ± 0.003°
• Cell volume: 326.31 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No