Information card for entry 7035092

Structure parameters

• Formula: C109 H113 B3 N28 O13 Zn4
• Calculated formula: C109 H113 B3 N27 O11 Zn4
• SMILES: [Zn]12(ON(=O)=O)[n]3cn(C4n5c6c([n]([Zn]7([OH2])[n]8cn([BH](n9c[n]1c1cc(C)c(cc91)C)n1c[n]([Zn]9(ON(=O)=O)[n]%10cn([BH](n%11c[n]([Zn]([n]%12cn4c4cc(c(cc%124)C)C)([n]4cn([BH](n%12c[n]2c2c%12cc(C)c(c2)C)n2c[n]9c9c2cc(c(c9)C)C)c2c4cc(c(c2)C)C)[OH2])c2c%11cc(C)c(c2)C)n2c[n]7c4c2cc(c(c4)C)C)c2c%10cc(C)c(c2)C)c2c1cc(c(c2)C)C)c1c8cc(c(c1)C)C)c5)cc(c(c6)C)C)c1c3cc(c(c1)C)C.O=N(=O)[O-]
• Title of publication: Targeted design of a cubic boron imidazolate cage with sensing and reducing functions.
• Authors of publication: Zhang, De-Xiang; Zhang, Hai-Xia; Wen, Tian; Zhang, Jian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9367 - 9369
• a: 18.4296 ± 0.0006 Å
• b: 26.6244 ± 0.0009 Å
• c: 31.157 ± 0.001 Å
• α: 90°
• β: 106.954 ± 0.003°
• γ: 90°
• Cell volume: 14623.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.148
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No