Information card for entry 4117577

Structure parameters

• Formula: C13 H10.5 N O S Se
• Calculated formula: C13 H12 N S Se
• SMILES: [Se]1Sc2c3c(ccc(CNCC)c13)ccc2
• Title of publication: Regioselective Deiodination of Thyroxine by Iodothyronine Deiodinase Mimics: An Unusual Mechanistic Pathway Involving Cooperative Chalcogen and Halogen Bonding
• Authors of publication: Debasish Manna; Govindasamy Mugesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4269 - 4279
• a: 7.9434 ± 0.0007 Å
• b: 8.0334 ± 0.0008 Å
• c: 19.9028 ± 0.0019 Å
• α: 80.665 ± 0.006°
• β: 80.049 ± 0.006°
• γ: 82.737 ± 0.007°
• Cell volume: 1228 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2531
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No