Information card for entry 2226930

Structure parameters

• Chemical name: Benzene-1,3-diol‒1,4-diazabicyclo[2.2.2]octane (1/1)
• Formula: C12 H18 N2 O2
• Calculated formula: C12 H18 N2 O2
• SMILES: C1CN2CCN1CC2.Oc1cccc(c1)O
• Title of publication: Benzene-1,3-diol‒1,4-diazabicyclo[2.2.2]octane (1/1)
• Authors of publication: Arman, Hadi D.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2188
• a: 9.362 ± 0.0019 Å
• b: 23.645 ± 0.005 Å
• c: 11.072 ± 0.002 Å
• α: 90°
• β: 112.64 ± 0.03°
• γ: 90°
• Cell volume: 2262.1 ± 0.9 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes