Information card for entry 2217257

Structure parameters

• Chemical name: N,N'-Dibenzyl-N,N,N',N'-tetramethylethylenediammonium dibromide dihydrate
• Formula: C20 H34 Br2 N2 O2
• Calculated formula: C20 H34 Br2 N2 O2
• SMILES: c1ccccc1C[N+](CC[N+](Cc1ccccc1)(C)C)(C)C.[Br-].O.[Br-].O
• Title of publication: <i>N</i>,<i>N</i>'-Dibenzyl-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediammonium dibromide dihydrate
• Authors of publication: Lin, Junyue; Xu, Yaping; Shi, Taqing; Liu, Dongsheng; Chen, Wentong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o129 - o129
• a: 6.7897 ± 0.0014 Å
• b: 22.774 ± 0.005 Å
• c: 7.7069 ± 0.0015 Å
• α: 90°
• β: 110.15 ± 0.03°
• γ: 90°
• Cell volume: 1118.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes