Information card for entry 7000299

Structure parameters

• Formula: C21 H21 N O6 S2
• Calculated formula: C21 H21 N O6 S2
• SMILES: S(=O)(=O)(OCC(C)(c1ncccc1)COS(=O)(=O)c1ccccc1)c1ccccc1
• Title of publication: Functionalised azetidines as ligands: pyridyl-complemented coordination
• Authors of publication: Lee, Young Hoon; Harrowfield, Jack; Kim, Yang; Lim, Woo Taik; Park, Yu Cheol; Thuéry, Pierre
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 3
• Pages of publication: 434 - 442
• a: 15.361 ± 0.003 Å
• b: 5.999 ± 0.0012 Å
• c: 22.999 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2119.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.76999 Å
• Diffraction radiation type: SynchrotronRadiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No