Information card for entry 2243812

Structure parameters

• Chemical name: 3,14-Dimethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate)
• Formula: C20 H42 Cl2 N4 O8
• Calculated formula: C20 H42 Cl2 N4 O8
• SMILES: [C@@H]1(N[C@@H]2CCCC[C@H]2[NH2+]CC[C@H](C)N[C@H]2CCCC[C@@H]2[NH2+]CC1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Crystal structure of 3,14-dimethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate) from synchrotron X-ray data
• Authors of publication: Moon, Dohyun; Jeon, Sunghwan; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 551 - 554
• a: 10.689 ± 0.002 Å
• b: 8.445 ± 0.0017 Å
• c: 14.02 ± 0.003 Å
• α: 90°
• β: 92.9 ± 0.03°
• γ: 90°
• Cell volume: 1263.9 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes