Information card for entry 2100555

Structure parameters

• Formula: C7 H10 N2 O Se
• Calculated formula: C7 H10 N2 O Se
• SMILES: [Se]=C1NC(=CC(=O)N1)C(C)C
• Title of publication: Structural characterization of selenium and selenium-diiodine analogues of the antithyroid drug 6-<i>n</i>-propyl-2-thiouracil and its alkyl derivatives
• Authors of publication: C. D. Antoniadis; A. J. Blake; S. K. Hadjikakou; N. Hadjiliadis; P. Hubberstey; M. Schröder; C. Wilson
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 580 - 591
• a: 8.9192 ± 0.0009 Å
• b: 10.6403 ± 0.001 Å
• c: 15.1965 ± 0.0015 Å
• α: 106.019 ± 0.002°
• β: 105.366 ± 0.002°
• γ: 96.166 ± 0.002°
• Cell volume: 1311 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No