Information card for entry 2234252

Structure parameters

• Chemical name: 5,7,7,12,14,14-Hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane bis(perchlorate) monohydrate
• Formula: C16 H40 Cl2 N4 O9
• Calculated formula: C16 H40 Cl2 N4 O9
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.N1[C@@H](C)CC([NH2+]CCN[C@@H](C)CC([NH2+]CC1)(C)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.N1[C@H](C)CC([NH2+]CCN[C@H](C)CC([NH2+]CC1)(C)C)(C)C
• Title of publication: 5,7,7,12,14,14-Hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane bis(perchlorate) monohydrate
• Authors of publication: Hazari, Saroj K. S.; Roy, Tapashi G.; Nath, Babul Chandra; Roy, Prashun G.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1179
• a: 11.093 ± 0.0001 Å
• b: 8.7946 ± 0.0001 Å
• c: 25.3692 ± 0.0003 Å
• α: 90°
• β: 98.435 ± 0.001°
• γ: 90°
• Cell volume: 2448.21 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes