Information card for entry 2244028

Structure parameters

• Chemical name: 3-Iodo-2-(phenylselanyl)benzo[<i>b</i>]selenophene
• Formula: C14 H9 I Se2
• Calculated formula: C14 H9 I Se2
• SMILES: c1(c(c2ccccc2[se]1)I)[Se]c1ccccc1
• Title of publication: Crystal structures of 3-halo-2-organochalcogenylbenzo[<i>b</i>]chalcogenophenes
• Authors of publication: Luz, Eduardo Q.; Santana, Francielli S.; Silverio, Gabriel L.; Tullio, Suelen C. M. C.; Iodice, Bianca; Prola, Liziê D. T.; Barbosa, Ronilson V.; Rampon, Daniel S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 12.9606 ± 0.0006 Å
• b: 13.5999 ± 0.0007 Å
• c: 8.0448 ± 0.0004 Å
• α: 90°
• β: 95.585 ± 0.002°
• γ: 90°
• Cell volume: 1411.27 ± 0.12 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes