Information card for entry 1502286

Structure parameters

• Chemical name: naka173
• Formula: C22 H16 O4 Se
• Calculated formula: C22 H16 O4 Se
• SMILES: [Se]1C23C(=CC(c4c2cccc4)c2c3cccc2)C(=C1C(=O)OC)C(=O)OC
• Title of publication: Fluorescent 3-methylene-2,3-dihydrochalcogenophenes incorporated in a rigid dibenzobarrelene skeleton.
• Authors of publication: Ishii, Akihiko; Yamaguchi, Yuki; Nakata, Norio
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 3702 - 3705
• a: 10.3327 ± 0.0006 Å
• b: 15.1209 ± 0.0008 Å
• c: 11.5507 ± 0.0006 Å
• α: 90°
• β: 93.507 ± 0.001°
• γ: 90°
• Cell volume: 1801.3 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No