Information card for entry 2243274

Structure parameters

• Chemical name: 1,4,8,11-Tetramethyl-1,4,8,11-tetraazoniacyclotetradecane bis(perchlorate) dichloride
• Formula: C14 H36 Cl4 N4 O8
• Calculated formula: C14 H36 Cl4 N4 O8
• SMILES: C1C[NH+](C)CC[NH+](C)CCC[NH+](C)CC[NH+](C1)C.[O-]Cl(=O)(=O)=O.[Cl-].[O-]Cl(=O)(=O)=O.[Cl-]
• Title of publication: Crystal structure of 1,4,8,11-tetramethyl-1,4,8,11-tetraazoniacyclotetradecane bis(perchlorate) dichloride from synchrotron X-ray data
• Authors of publication: Moon, Dohyun; Choi, Jong-Ha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 324 - 327
• a: 7.499 ± 0.0015 Å
• b: 8.079 ± 0.0016 Å
• c: 9.98 ± 0.002 Å
• α: 81.31 ± 0.03°
• β: 77.32 ± 0.03°
• γ: 78.39 ± 0.03°
• Cell volume: 574.2 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes