Information card for entry 7109626

Structure parameters

• Common name: 2,5-dibromo-1,4-phenylenebis((1-pyrenyl)maleate)
• Formula: C54 H40 Br2 O8
• Calculated formula: C54 H40 Br2 O8
• SMILES: c1c2ccc3c4c(ccc(cc1)c24)ccc3C(=C(C(=O)OCC)\c1cc(Br)c(C(=C(\c2c3c4c(ccc5cccc(c45)cc3)cc2)C(=O)OCC)/C(=O)OCC)cc1Br)/C(=O)OCC
• Title of publication: Dipyreno- and diperyleno-anthracenes from glyoxylic Perkin reactions
• Authors of publication: Parantap Sarkar; Fabien Durola; Harald Bock
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7552
• a: 8.9924 ± 0.0005 Å
• b: 17.9529 ± 0.001 Å
• c: 15.1993 ± 0.0008 Å
• α: 90°
• β: 116.317 ± 0.003°
• γ: 90°
• Cell volume: 2199.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No