Information card for entry 2023321

Structure parameters

• Chemical name: (2,7-Diethoxynaphthalene-1,8-diyl)bis[(4-bromophenyl)methanone]
• Formula: C28 H22 Br2 O4
• Calculated formula: C28 H22 Br2 O4
• SMILES: Brc1ccc(C(=O)c2c(OCC)ccc3ccc(OCC)c(c23)C(=O)c2ccc(Br)cc2)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (2,7-diethoxynaphthalene-1,8-diyl)bis[(4-bromophenyl)methanone]
• Authors of publication: Li, Kun; Yao, Jiali; Iitsuka, Hiroaki; Yonezawa, Noriyuki; Okamoto, Akiko
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 7.7456 ± 0.00014 Å
• b: 24.4234 ± 0.0004 Å
• c: 13.059 ± 0.0002 Å
• α: 90°
• β: 101.611 ± 0.0009°
• γ: 90°
• Cell volume: 2419.87 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No