Information card for entry 2021177

Structure parameters

• Chemical name: 3,14-Dimethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.0^7,12^]docosane tetrachloride tetrahydrate
• Formula: C20 H52 Cl4 N4 O4
• Calculated formula: C20 H52 Cl4 N4 O4
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.[NH2+]1CC[C@@H]([NH2+][C@@H]2[C@@H]([NH2+]CC[C@H]([NH2+][C@H]3[C@H]1CCCC3)C)CCCC2)C
• Title of publication: Crystal structure of 3,14-dimethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.07,12]docosane tetrachloride tetrahydrate from synchrotron X-ray data
• Authors of publication: Moon, Dohyun; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1039
• a: 7.545 ± 0.0015 Å
• b: 23.19 ± 0.005 Å
• c: 8.337 ± 0.0017 Å
• α: 90°
• β: 103.32 ± 0.03°
• γ: 90°
• Cell volume: 1419.5 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes