Information card for entry 1517222

Structure parameters

• Formula: C16 H10 O2 Se3
• Calculated formula: C16 H10 O2 Se3
• SMILES: [se]1c(c2occc2)ccc1[Se]c1[se]c(cc1)c1occc1
• Title of publication: A direct synthesis of selenophenes by cu-catalyzed one-pot addition of a selenium moiety to (e,e)-1,3-dienyl bromides and subsequent nucleophilic cyclization.
• Authors of publication: Maity, Pintu; Kundu, Debasish; Roy, Rajdip; Ranu, Brindaban C.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4122 - 4125
• a: 17.967 ± 0.005 Å
• b: 6.0336 ± 0.0016 Å
• c: 14.479 ± 0.004 Å
• α: 90°
• β: 96.147 ± 0.008°
• γ: 90°
• Cell volume: 1560.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No