Information card for entry 2006147

Structure parameters

• Chemical name: 3,3-Dimethyl-1,8,11-triaza-5-azoniumcyclotridecane Perchlorate Water.
• Formula: C11 H29 Cl N4 O5
• Calculated formula: C11 H29 Cl N4 O5
• SMILES: N1CC(C)(C)C[NH2+]CCNCCNCC1.Cl(=O)(=O)(=O)[O-].O
• Title of publication: A 13-Membered Cyclic Tetraamine Salt: 12,12-Dimethyl-4,7,10-triaza-1-azoniacyclotridecane Perchlorate Hydrate
• Authors of publication: Gladkikh, Olga P.; Curtis, Neil F.; Turnbull, Mark M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 586 - 587
• a: 8.94 ± 0.003 Å
• b: 14.259 ± 0.004 Å
• c: 25.929 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3305.3 ± 1.7 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.1039
• Goodness-of-fit parameter for all reflections: 0.878
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes