Information card for entry 2200367

Structure parameters

• Formula: C16 H40 Cl2 N6 O12
• Calculated formula: C16 H40 Cl2 N6 O12
• SMILES: Cl(=O)(=O)(=O)[O-].O.C(=O)(N)CN1CC[NH2+][C@@H](CCN(CC[NH2+][C@H](CC1)C)CC(=O)N)C.Cl(=O)(=O)(=O)[O-].O
• Title of publication: 4,11-Bis(acetamido)-7,14-dimethyl-4,11-diaza-1,8-diazoniacyclotetradecane diperchlorate dihydrate
• Authors of publication: Choi, Ki-Young; Lee, Han-Hyoung; Smyth, Douglas R.; Suh, Il-Hwan; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o480 - o482
• a: 16.576 ± 0.003 Å
• b: 10.877 ± 0.006 Å
• c: 14.314 ± 0.002 Å
• α: 90°
• β: 90.25 ± 0.01°
• γ: 90°
• Cell volume: 2580.7 ± 1.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes