Information card for entry 4309853

Structure parameters

• Formula: C18 H40 N8 O6
• Calculated formula: C18 H40 N8 O6
• SMILES: N1(CC(=O)N)CCN(CCCN(CCN(CCC1)CC(=O)N)CC(=O)N)CC(=O)N.O.O
• Title of publication: Synthesis, Characterization, and X-ray Crystal Structures of Cyclam Derivatives. 8. Thermodynamic and Kinetic Appraisal of Lead(II) Chelation by Octadentate Carbamoyl-Armed Macrocycles1
• Authors of publication: François Cuenot; Michel Meyer; Enrique Espinosa; Roger Guilard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7895 - 7910
• a: 10.5939 ± 0.0009 Å
• b: 5.1252 ± 0.0003 Å
• c: 22.1 ± 0.001 Å
• α: 90°
• β: 100.365 ± 0.009°
• γ: 90°
• Cell volume: 1180.36 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No