Information card for entry 2226646

Structure parameters

• Chemical name: 1,4-Diazoniabicyclo[2.2.2]octane bis(2,4,6-trinitrophenolate)
• Formula: C18 H18 N8 O14
• Calculated formula: C18 H18 N8 O14
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C1[NH+]2CC[NH+](C1)CC2.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: 1,4-Diazoniabicyclo[2.2.2]octane bis(2,4,6-trinitrophenolate)
• Authors of publication: SiMa, Weiwei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1584
• a: 15.3808 ± 0.0011 Å
• b: 7.152 ± 0.0005 Å
• c: 25.3527 ± 0.0014 Å
• α: 90°
• β: 125.496 ± 0.002°
• γ: 90°
• Cell volume: 2270.6 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes