Information card for entry 2243313

Structure parameters

• Chemical name: 1,4,8,11-Tetramethyl-1,4,8,11-tetraazoniacyclotetradecane bis[chloridochromate(VI)] dichloride
• Formula: C14 H36 Cl4 Cr2 N4 O6
• Calculated formula: C14 H36 Cl4 Cr2 N4 O6
• SMILES: C1CC[NH+](C)CC[NH+](C)CCC[NH+](C)CC[NH+]1C.O=[Cr](=O)(=O)Cl.[Cl-].O=[Cr](=O)(=O)Cl.[Cl-]
• Title of publication: Crystal structure of 1,4,8,11-tetramethyl-1,4,8,11-tetraazoniacyclotetradecane bis[chloridochromate(VI)] 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: 4
• Pages of publication: 523 - 526
• a: 7.061 ± 0.0014 Å
• b: 8.674 ± 0.0017 Å
• c: 10.775 ± 0.002 Å
• α: 77.61 ± 0.03°
• β: 88.2 ± 0.03°
• γ: 79.39 ± 0.03°
• Cell volume: 633.5 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes