Information card for entry 4117576

Structure parameters

• Formula: C14 H13 N Se2
• Calculated formula: C14 H13 N Se2
• SMILES: [Se]1[Se]2[N](=Cc3ccc4cccc1c4c23)CCC
• 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: 10.8085 ± 0.0011 Å
• b: 11.5763 ± 0.0011 Å
• c: 10.5415 ± 0.001 Å
• α: 90°
• β: 93.079 ± 0.004°
• γ: 90°
• Cell volume: 1317.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No