Information card for entry 7052381

Structure parameters

• Formula: C25 H48 Cl2 N6 O5 S2
• Calculated formula: C25 H46 Cl2 N6 O5 S2
• 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: 10.308 ± 0.0007 Å
• b: 10.3129 ± 0.0007 Å
• c: 16.9116 ± 0.0011 Å
• α: 88.351 ± 0.001°
• β: 84.537 ± 0.001°
• γ: 72.061 ± 0.001°
• Cell volume: 1702.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No