Information card for entry 7153308

Structure parameters

• Formula: C18 H16 Se
• Calculated formula: C18 H16 Se
• SMILES: [se]1c(c2ccc(cc2)C)ccc1c1ccc(C)cc1
• Title of publication: Synthesis of novel 2,5-diarylselenophenes from selenation of 1,4-diarylbutane-1,4-diones or methanol/arylacetylenes.
• Authors of publication: Hua, Guoxiong; Henry, John B.; Li, Yang; Mount, Andrew R.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1655 - 1660
• a: 14.556 ± 0.002 Å
• b: 5.8313 ± 0.0009 Å
• c: 33.051 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2805.4 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No