Information card for entry 2019721

Structure parameters

• Chemical name: 2,7-diethoxy-1,8-bis(4-phenoxybenzoyl)naphthalene
• Formula: C40 H32 O6
• Calculated formula: C40 H32 O6
• SMILES: c1(c2c(ccc1OCC)ccc(c2C(=O)c1ccc(Oc2ccccc2)cc1)OCC)C(=O)c1ccc(Oc2ccccc2)cc1
• Title of publication: Comparative structural analysis of 2,7-diethoxy-1,8-bis(4-phenoxybenzoyl)naphthalene and its homologues: orientation of the 4-phenoxybenzoyl groups at the 1- and 8-positions of the naphthalene ring
• Authors of publication: Yoshiwaka, Sayaka; Sasagawa, Kosuke; Noguchi, Keiichi; Yonezawa, Noriyuki; Okamoto, Akiko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 10.2772 ± 0.00019 Å
• b: 19.336 ± 0.0004 Å
• c: 15.9587 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3171.31 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes