Information card for entry 7052377

Structure parameters

• Formula: C16 H22 N2 O2 S3
• Calculated formula: C16 H22 N2 O2 S3
• SMILES: S1CCN(CCSCCSCC1)C(=O)NC(=O)c1ccccc1
• 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: 9.4753 ± 0.001 Å
• b: 12.7836 ± 0.0013 Å
• c: 15.653 ± 0.002 Å
• α: 73.346 ± 0.002°
• β: 81.158 ± 0.002°
• γ: 86.034 ± 0.002°
• Cell volume: 1794.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No