Information card for entry 2206894

Structure parameters

• Chemical name: 1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane
• Formula: C16 H32 N8 O4
• Calculated formula: C16 H32 N8 O4
• SMILES: NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)N)CC(=O)N)CC(=O)N
• Title of publication: 1,4,7,10-Tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane
• Authors of publication: Gareth O. Lloyd; Robert C. Luckay
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3405 - o3407
• a: 5.9691 ± 0.0007 Å
• b: 17.795 ± 0.002 Å
• c: 9.423 ± 0.0012 Å
• α: 90°
• β: 105.19 ± 0.002°
• γ: 90°
• Cell volume: 965.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes