Information card for entry 2243742

Structure parameters

• Chemical name: 3,14-Diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.0^7,12^]docosane tetrachloride tetrahydrate
• Formula: C22 H56 Cl4 N4 O4
• Calculated formula: C22 H56 Cl4 N4 O4
• SMILES: C1C[NH2+][C@H]2CCCC[C@@H]2[NH2+][C@@H](CC)CC[NH2+][C@@H]2CCCC[C@H]2[NH2+][C@@H]1CC.O.O.[Cl-].[Cl-].O.O.[Cl-].[Cl-]
• Title of publication: Crystal structure of 3,14-diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.0^7,12^]docosane tetrachloride tetrahydrate from synchrotron X-ray data
• Authors of publication: Moon, Dohyun; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 213 - 216
• a: 7.655 ± 0.0015 Å
• b: 23.533 ± 0.005 Å
• c: 8.313 ± 0.0017 Å
• α: 90°
• β: 102.45 ± 0.03°
• γ: 90°
• Cell volume: 1462.3 ± 0.5 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: 0.0396
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes