Information card for entry 4117578

Structure parameters

• Formula: C13 H10 N Se2
• Calculated formula: C12.995 H13 N Se2
• 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: 9.0033 ± 0.0015 Å
• b: 10.0187 ± 0.0014 Å
• c: 14.811 ± 0.0019 Å
• α: 74.78 ± 0.008°
• β: 82.647 ± 0.009°
• γ: 89.84°
• Cell volume: 1277.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No