Information card for entry 7052382

Structure parameters

• Formula: C26 H36 N4 O2 S3
• Calculated formula: C26 H36 N4 O2 S3
• SMILES: N1(CCN(CCSCCSCCSCC1)CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1
• Title of publication: Design and synthesis of heteroditopic aza-thioether macrocycles for metal extraction
• Authors of publication: Mark W. Glenny; Marie Lacombe; Jason B. Love; Alexander J. Blake; Leonard F. Lindoy; Robert C. Luckay; Karsten Gloe; Bianca Antonioli; Claire Wilson; Martin Schröder
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 1755
• a: 17.049 ± 0.003 Å
• b: 10.189 ± 0.002 Å
• c: 17.316 ± 0.003 Å
• α: 90°
• β: 115.526 ± 0.003°
• γ: 90°
• Cell volume: 2714.4 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No