Information card for entry 2223825

Structure parameters

• Chemical name: 2,2'-Ethylenediisoquinolinium dibromide dihydrate
• Formula: C20 H22 Br2 N2 O2
• Calculated formula: C20 H22 Br2 N2 O2
• SMILES: c1c2cc[n+](cc2ccc1)CC[n+]1cc2ccccc2cc1.O.[Br-].O.[Br-]
• Title of publication: 2,2'-Ethylenediisoquinolinium dibromide dihydrate
• Authors of publication: Li, Jiang-Sheng; Li, Peng-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2966
• a: 7.5203 ± 0.0015 Å
• b: 8.0749 ± 0.0016 Å
• c: 9.2059 ± 0.0018 Å
• α: 110.34 ± 0.03°
• β: 106.96 ± 0.03°
• γ: 97.26 ± 0.03°
• Cell volume: 484.9 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes