Information card for entry 2100553

Structure parameters

• Formula: C6 H8 N2 O Se
• Calculated formula: C6 H8 N2 O Se
• SMILES: N1C(=[Se])NC(=O)C=C1CC
• 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: 8.394 ± 0.002 Å
• b: 10.029 ± 0.002 Å
• c: 14.931 ± 0.004 Å
• α: 101.023 ± 0.004°
• β: 100.893 ± 0.004°
• γ: 105.705 ± 0.004°
• Cell volume: 1148.5 ± 0.5 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: 0.0724
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No