Information card for entry 2018598

Structure parameters

• Common name: cycyclen
• Chemical name: 2-(1,4,7,10-tetraazacyclododecan-1-yl)cyclohexan-1-ol
• Formula: C14 H30 N4 O
• Calculated formula: C14 H30 N4 O
• SMILES: [C@H]1([C@H](CCCC1)O)N1CCNCCNCCNCC1.[C@@H]1([C@@H](CCCC1)O)N1CCNCCNCCNCC1
• Title of publication: Helical self-assembly of 2-(1,4,7,10-tetraazacyclododecan-1-yl)cyclohexan-1-ol (cycyclen)
• Authors of publication: de Sousa, Alvaro S.; Sannasy, Denzel; Fernandes, Manuel A.; Marques, Helder M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o383 - o386
• a: 10.6137 ± 0.0014 Å
• b: 8.3339 ± 0.001 Å
• c: 34.35 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3038.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes