Information card for entry 4516834

Structure parameters

• Common name: [Zn4(Hdtm)4(H2O)8]
• Formula: C20 H24 N40 O8 Zn4
• Calculated formula: C20 H24 N40 O8 Zn4
• SMILES: c12c3c4c5n6nn[n]5[Zn]5(n1nnn2)([n]1c[nH]c2c7n(nnn7)[Zn]7([n]8c(c12)n5nn8)([OH2])([OH2])[n]1c[nH]c2c5n(nnn5)[Zn]5([n]8c(c12)n7nn8)([n]1c[nH]c2c7n(nnn7)[Zn]6([n]4c[nH]3)([n]3c(c12)n5nn3)([OH2])[OH2])([OH2])[OH2])([OH2])[OH2]
• Title of publication: Nitrogen-Rich Tetranuclear Metal Complex as a New Structural Motif for Energetic Materials.
• Authors of publication: Xu, Jian-Gang; Wang, Shuai-Hua; Zhang, Ming-Jian; Sun, Cai; Xiao, Yu; Li, Rong; Zheng, Fa-Kun; Guo, Guo-Cong; Huang, Jin-Shun
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 346 - 352
• a: 7.5445 ± 0.0008 Å
• b: 16.0615 ± 0.0018 Å
• c: 16.153 ± 0.002 Å
• α: 90°
• β: 102.219 ± 0.002°
• γ: 90°
• Cell volume: 1913 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0412
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No