Information card for entry 7155245

Structure parameters

• Formula: C11 H8 O Se2
• Calculated formula: C11 H8 O Se2
• SMILES: [Se]1[Se]c2c3c1cccc3ccc2CO
• Title of publication: Biomimetic deiodination of thyroid hormones and iodothyronamines - a structure-activity relationship study.
• Authors of publication: Mondal, Santanu; Mugesh, Govindasamy
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 40
• Pages of publication: 9490 - 9500
• a: 4.6505 ± 0.0005 Å
• b: 13.4476 ± 0.0013 Å
• c: 16.1385 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1009.27 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1161
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No