Information card for entry 2231137

Structure parameters

• Chemical name: 2,13-Dibenzyl-5,16-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosan-2- ium nitrate
• Formula: C36 H57 N5 O3
• Calculated formula: C36 H57 N5 O3
• SMILES: O=N(=O)[O-].[NH+]1(Cc2ccccc2)CC[C@H](N[C@@H]2CCCC[C@H]2N(Cc2ccccc2)CC[C@@H](N[C@H]2CCCC[C@H]12)CC)CC.O=N(=O)[O-].[NH+]1(Cc2ccccc2)CC[C@@H](N[C@H]2CCCC[C@@H]2N(Cc2ccccc2)CC[C@H](N[C@@H]2CCCC[C@@H]12)CC)CC
• Title of publication: 2,13-Dibenzyl-5,16-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosan-2-ium nitrate
• Authors of publication: Choi, Jong-Ha; Subhan, Md Abdus; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2173 - o2174
• a: 10.7882 ± 0.0001 Å
• b: 16.2785 ± 0.0001 Å
• c: 19.0962 ± 0.0001 Å
• α: 90°
• β: 98.2461 ± 0.0006°
• γ: 90°
• Cell volume: 3318.92 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes