Information card for entry 2236016

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane–<i>trans</i>,<i>trans</i>-hexa-2,4-dienedioic acid (1/1)
• Formula: C12 H18 N2 O4
• Calculated formula: C12 H18 N2 O4
• SMILES: OC(=O)/C=C/C=C/C(=O)O.N12CCN(CC1)CC2
• Title of publication: 1,4-Diazabicyclo[2.2.2]octane–<i>trans</i>,<i>trans</i>-hexa-2,4-dienedioic acid (1/1)
• Authors of publication: Moon, Suk-Hee; Park, Ki-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2344
• a: 8.1547 ± 0.0002 Å
• b: 8.9321 ± 0.0002 Å
• c: 9.4028 ± 0.0002 Å
• α: 86.258 ± 0.001°
• β: 67.376 ± 0.001°
• γ: 80.719 ± 0.001°
• Cell volume: 623.9 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes