Information card for entry 4516833

Structure parameters

• Common name: [Mn4(Hdtim)4(H2O)8]
• Chemical name: 2014/6
• Formula: C20 H24 Mn4 N40 O8
• Calculated formula: C20 H24 Mn4 N40 O8
• SMILES: c12c3c4c5n6[Mn]7([n]4c[nH]3)([OH2])([OH2])n3c4c8c(c9nnnn79)[nH]c[n]8[Mn]7(n8c(c9c%10c%11[n]([Mn]%12(n%13c%14c%15c(c%16nnnn%12%16)[nH]c[n]%15[Mn](n1nnn2)([n]5nn6)([n]%14nn%13)([OH2])[OH2])([n]%10c[nH]9)([OH2])[OH2])nnn7%11)nnn8)([n]4nn3)([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: 7.581 ± 0.002 Å
• b: 16.404 ± 0.004 Å
• c: 16.285 ± 0.005 Å
• α: 90°
• β: 102.321 ± 0.006°
• γ: 90°
• Cell volume: 1978.5 ± 0.9 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: 0.1437
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No