Information card for entry 2100552

Structure parameters

• Formula: C5 H6 N2 O Se
• Calculated formula: C5 H6 N2 O Se
• SMILES: N1C(=[Se])NC(=O)C=C1C
• 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: 4.3411 ± 0.0007 Å
• b: 14.756 ± 0.002 Å
• c: 9.69 ± 0.002 Å
• α: 90°
• β: 90.157 ± 0.002°
• γ: 90°
• Cell volume: 620.71 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0264
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.6775 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No