Information card for entry 2211216

Structure parameters

• Chemical name: (S)-1,4,7-Tris(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane
• Formula: C17 H38 N4 O3
• Calculated formula: C17 H38 N4 O3
• SMILES: N1(CCN(CCNCCN(CC1)C[C@@H](O)C)C[C@@H](O)C)C[C@@H](O)C
• Title of publication: (<i>S</i>)-1,4,7-Tris(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane
• Authors of publication: Robert C. Luckay
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5158 - o5160
• a: 7.8231 ± 0.0011 Å
• b: 9.0594 ± 0.0013 Å
• c: 9.204 ± 0.0013 Å
• α: 119.287 ± 0.002°
• β: 105.764 ± 0.002°
• γ: 98.734 ± 0.002°
• Cell volume: 515.07 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes