Information card for entry 4130867

Structure parameters

• Chemical name: 15269a
• Formula: C57 H44 O6
• Calculated formula: C57 H44 O6
• SMILES: O=C(OC)C1(Cc2c(c(c3c(c(c(c(c3c2C1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(OC)cc1)C#Cc1ccc(OC)cc1)C(=O)OC
• Title of publication: Blue-Emitting Arylalkynyl Naphthalene Derivatives via a Hexadehydro-Diels-Alder Cascade Reaction.
• Authors of publication: Xu, Feng; Hershey, Kyle W.; Holmes, Russell J.; Hoye, Thomas R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 39
• Pages of publication: 12739 - 12742
• a: 23.676 ± 0.0007 Å
• b: 19.0674 ± 0.0006 Å
• c: 19.8863 ± 0.0006 Å
• α: 90°
• β: 104.224 ± 0.0018°
• γ: 90°
• Cell volume: 8702.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No