Information card for entry 2100559

Structure parameters

• Formula: C28 H34 N8 O4 Se2
• Calculated formula: C28 H34 N8 O4 Se2
• SMILES: c1c(nc(n(c1=O)c1nc(cc(=O)[nH]1)CCC)[Se][Se]c1nc(cc(=O)n1c1nc(cc(=O)[nH]1)CCC)CCC)CCC
• 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: 5.0717 ± 0.0006 Å
• b: 11.8615 ± 0.0014 Å
• c: 11.9385 ± 0.0014 Å
• α: 83.161 ± 0.002°
• β: 82.785 ± 0.002°
• γ: 84.358 ± 0.002°
• Cell volume: 704.9 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.6775 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No