Information card for entry 2100558

Structure parameters

• Formula: C24 H30 N8 O6 Se2
• Calculated formula: C24 H30 N8 O6 Se2
• SMILES: c1(nc(cc(=O)n1c1nc(CC)cc(=O)[nH]1)CC)[Se][Se]c1nc(cc(=O)n1c1nc(cc(=O)[nH]1)CC)CC.O.O
• 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: 4.833 ± 0.0002 Å
• b: 9.797 ± 0.0005 Å
• c: 14.1796 ± 0.0008 Å
• α: 83.49 ± 0.003°
• β: 84.431 ± 0.003°
• γ: 89.353 ± 0.003°
• Cell volume: 663.91 ± 0.06 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: 0.0939
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.214
• Weighted residual factors for all reflections included in the refinement: 0.221
• 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