Information card for entry 2206588

Structure parameters

• Chemical name: (1S,2S,4S,5S)-2,5-Dibenzyl-1,4-diazoniabicyclo[2.2.2]octane dichloride methanol solvate
• Formula: C21 H30 Cl2 N2 O
• Calculated formula: C21 H30 Cl2 N2 O
• SMILES: [Cl-].[Cl-].OC.[NH+]12[C@H](C[NH+]([C@H](C1)Cc1ccccc1)CC2)Cc1ccccc1
• Title of publication: (1<i>S</i>,2<i>S</i>,4<i>S</i>,5<i>S</i>)-2,5-Dibenzyl-1,4-diazoniabicyclo[2.2.2]octane dichloride methanol solvate
• Authors of publication: Qiu, Li-Hua; Yang, Wen; Zhang, Yawen; Zhang, De-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2668 - o2670
• a: 11.7262 ± 0.0013 Å
• b: 7.6968 ± 0.0007 Å
• c: 11.8788 ± 0.0013 Å
• α: 90°
• β: 109.97 ± 0.005°
• γ: 90°
• Cell volume: 1007.65 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes