Information card for entry 7052380

Structure parameters

• Formula: C15 H29 N3 O3 S2
• Calculated formula: C15 H29 N3 O3 S2
• SMILES: S1CCN(CCSCCOCC1)CC(=O)NC(=O)NC(C)(C)C
• 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: 12.5943 ± 0.0008 Å
• b: 14.8366 ± 0.001 Å
• c: 10.1311 ± 0.0007 Å
• α: 90°
• β: 99.462 ± 0.001°
• γ: 90°
• Cell volume: 1867.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No