Information card for entry 7116835

Structure parameters

• Common name: sample2
• Chemical name: 1,3,10,12-tetraphenyl-19,20-dioxahexacycloicosahexaene
• Formula: C42 H30 O2
• Calculated formula: C42 H30 O2
• SMILES: O1[C@]2(c3c([C@]1(c1ccccc1)C1C2[C@]2(O[C@@]1(c1ccccc21)c1ccccc1)c1ccccc1)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: 10.5584 ± 0.0002 Å
• b: 9.542 ± 0.0002 Å
• c: 29.2511 ± 0.0005 Å
• α: 90°
• β: 91.525 ± 0.001°
• γ: 90°
• Cell volume: 2945.95 ± 0.1 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: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No