Information card for entry 7116888

Structure parameters

• Formula: C28 H20 O2
• Calculated formula: C28 H20 O2
• SMILES: O1C(=C(C)c2ccc3C(=C(Oc4c3c2c1cc4)c1ccccc1)C)c1ccccc1
• Title of publication: Rh-catalysed direct cyclisation of 1,4-naphthoquinone and 9,10-phenanthraquinone with alkyne: facile access to 1,8-dioxapyrenes and 1,12-dioxaperylenes as orange and red-emitting luminophores
• Authors of publication: Jing Wang; Dekun Qin; Jingbo Lan; Yangyang Cheng; Shuai Zhang; Qiang Guo; Jie Wu; Di Wu; Jingsong You
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6337
• a: 10.5146 ± 0.0003 Å
• b: 11.1198 ± 0.0003 Å
• c: 18.1537 ± 0.0005 Å
• α: 73.905 ± 0.002°
• β: 80.721 ± 0.002°
• γ: 89.893 ± 0.002°
• Cell volume: 2010.6 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No