Information card for entry 2000643

Structure parameters

• Common name: cyclen
• Chemical name: 1,4,7,10-tetrazacyclododecane
• Formula: C8 H26 N4 O3
• Calculated formula: C8 H26 N4 O3
• SMILES: N1CCNCCNCCNCC1.O.O.O
• Title of publication: Structure of 1,4,7,10-tetraazacyclododecane trihydrate
• Authors of publication: Reibenspies, J. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 9
• Pages of publication: 1717 - 1718
• a: 16.636 ± 0.004 Å
• b: 16.873 ± 0.003 Å
• c: 8.881 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2492.9 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.0586
• Goodness-of-fit parameter for all reflections: 1.302
• Goodness-of-fit parameter for significantly intense reflections: 1.452
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No