Information card for entry 7103388

Structure parameters

• Formula: C58 H44 Br2 O4
• Calculated formula: C58 H44 Br2 O4
• SMILES: Brc1ccc(c2cc(c(c3ccc(cc3)c3c(cc(cc3c3ccc(OC)cc3)c3ccc(Br)cc3)c3ccc(OC)cc3)c(c2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• Title of publication: Synthesis of highly phenylene substituted p-phenylene oligomers from pyrylium salts.
• Authors of publication: Mahler, Christian; Müller, Ute; Müller, Walter M; Enkelmann, Volker; Moon, Chulsoon; Brunklaus, Gunther; Zimmermann, Herbert; Höger, Sigurd
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 39
• Pages of publication: 4816 - 4818
• a: 9.3964 ± 0.0005 Å
• b: 9.7344 ± 0.0005 Å
• c: 23.5694 ± 0.0008 Å
• α: 90°
• β: 91.8388 ± 0.0012°
• γ: 90°
• Cell volume: 2154.74 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No