Information card for entry 2200928

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octanium 2,4-dinitrophenolate
• Formula: C12 H16 N4 O5
• Calculated formula: C12 H16 N4 O5
• SMILES: [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1.N12CC[NH+](CC1)CC2
• Title of publication: 1,4-Diazabicyclo[2.2.2]octanium 2,4-dinitrophenolate
• Authors of publication: Suchada Chantrapromma; Anwar Usman; Hoong-Kun Fun; Bo-Long Poh; Chatchanok Karalai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o102 - o104
• a: 23.6934 ± 0.0004 Å
• b: 6.4529 ± 0.0002 Å
• c: 19.183 ± 0.0005 Å
• α: 90°
• β: 114.247 ± 0.001°
• γ: 90°
• Cell volume: 2674.18 ± 0.12 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0819
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes