Information card for entry 4118620

Structure parameters

• Formula: C36 H22 O3
• Calculated formula: C36 H22 O3
• SMILES: O1[C@]2(c3ccccc3)[C@@H]3c4cc5C(=O)c6ccccc6C(=O)c5cc4[C@@H]3[C@@]1(c1ccccc1)c1ccccc21
• Title of publication: Synthesis and Optical Properties of Phenylene-Containing Oligoacenes
• Authors of publication: Rebecca R. Parkhurst; Timothy M. Swager
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15351 - 15356
• a: 8.5507 ± 0.0002 Å
• b: 17.9987 ± 0.0004 Å
• c: 16.5702 ± 0.0004 Å
• α: 90°
• β: 100.065 ± 0.002°
• γ: 90°
• Cell volume: 2510.93 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No