Information card for entry 2201629

Structure parameters

• Chemical name: 1,4,7,11,14,17-Hexaazacycloicosane-9,19-diol hexahydrobromide
• Formula: C14 H40 Br6 N6 O2
• Calculated formula: C14 H40 Br6 N6 O2
• SMILES: O[C@@H]1CNCCNCCNC[C@H](CNCCNCCNC1)O.Br.Br.Br.Br.Br.Br
• Title of publication: 1,4,7,11,14,17-Hexaazacycloicosane-9,19-diol hexahydrobromide
• Authors of publication: Liang, Feng; Li, Yi-Zhi; Wu, Cheng-Tai; Liu, Si-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: m950 - m952
• a: 12.34 ± 0.001 Å
• b: 10.38 ± 0.001 Å
• c: 20.321 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2602.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes