Information card for entry 7116833

Structure parameters

• Chemical name: syn-exo_2Ph
• Formula: C30 H22 O2
• Calculated formula: C30 H22 O2
• SMILES: O1[C@@]2(c3c([C@@]1(c1ccccc1)[C@@H]1[C@@H]4O[C@@H](c5c4cccc5)[C@H]21)cccc3)c1ccccc1
• Title of publication: A new synthetic route to substituted tetracenes and pentacenes via stereoselective [4+2] cycloadditions of 1,4-dihydro-1,4-epoxynaphthalene and isobenzofuran
• Authors of publication: Shohei Eda; Fumiaki Eguchi; Hiroshi Haneda; Toshiyuki Hamura
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5963
• a: 11.7482 ± 0.0008 Å
• b: 13.7728 ± 0.0008 Å
• c: 15.9289 ± 0.0009 Å
• α: 102.716 ± 0.002°
• β: 104.883 ± 0.002°
• γ: 113.218 ± 0.002°
• Cell volume: 2134.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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: 0.106
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No