Information card for entry 1505500

Structure parameters

• Chemical name: (1R,4S,5R,8S)-4,8-bis(dimethylbenzylammonium)-2,6-dioxabicyclo [3.3.0] octane iodide–water (1/1)
• Formula: C24 H36 I2 N2 O3
• Calculated formula: C24 H36 I2 N2 O3
• SMILES: C1[C@@H]([C@@H]2[C@@H]([C@H](CO2)[N+](C)(C)Cc2ccccc2)O1)[N+](C)(C)Cc1ccccc1.O.[I-].[I-]
• Title of publication: Synthesis and applications of novel bis(ammonium) chiral ionic liquids derived from isomannide.
• Authors of publication: Kumar, Vineet; Olsen, Carl E.; Schäffer, Susan J C; Parmar, Virinder S.; Malhotra, Sanjay V.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 3905 - 3908
• a: 9.6096 ± 0.0004 Å
• b: 11.4063 ± 0.0005 Å
• c: 24.2743 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2660.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No