Information card for entry 2241955

Structure parameters

• Chemical name: 1-[(Anthracen-9-yl)carbonyl]-2,7-dimethoxynaphthalene
• Formula: C27 H20 O3
• Calculated formula: C27 H20 O3
• SMILES: O=C(c1c(OC)ccc2ccc(OC)cc12)c1c2ccccc2cc2ccccc12
• Title of publication: 1-[(Anthracen-9-yl)carbonyl]-2,7-dimethoxynaphthalene: a chain-like structure composed of face-to-face type dimeric molecular aggregates
• Authors of publication: Siqingaowa; Tsumuki, Takehiro; Ogata, Kazuki; Yonezawa, Noriyuki; Okamoto, Akiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1819 - 1823
• a: 18.5975 ± 0.0003 Å
• b: 12.9604 ± 0.0002 Å
• c: 16.89 ± 0.0003 Å
• α: 90°
• β: 96.365 ± 0.0007°
• γ: 90°
• Cell volume: 4045.92 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes