Information card for entry 4021664

Structure parameters

• Formula: C36 H29 Cd Cl2 I2 N3 O4 S2
• Calculated formula: C36 H29 Cd Cl2 I2 N3 O4 S2
• SMILES: I[Cd]12([N]3=S(=O)(C=Cc4cccc([O]1Cc1[n]2c(ccc1)COc1cccc2C=CS(=Nc12)(=O)c1ccccc1)c34)c1ccccc1)I.ClCCl
• Title of publication: New Chiral Benzothiazine Ligand and Its Use in the Synthesis of a Chiral Receptor
• Authors of publication: Michael Harmata; Nathan L. Calkins; Russell G. Baughman; Charles L. Barnes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3650 - 3652
• a: 13.6913 ± 0.0018 Å
• b: 15.254 ± 0.002 Å
• c: 18.401 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3843.2 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No