Information card for entry 1561784

Structure parameters

• Formula: C38 H30 O8
• Calculated formula: C38 H30 O8
• SMILES: c12ccccc1c1c(c(C(=O)OC)c(c3c1c1c2cccc1c1c3cc(cc1OC)OC)C(=O)OC)c1cc(cc(c1)OC)OC
• Title of publication: Topologically diverse polycyclic aromatic hydrocarbons from pericyclic reactions with polyaromatic phospholes
• Authors of publication: Mokrai, Réka; Szűcs, Rózsa; Duffy, Matthew P.; Dorcet, Vincent; Roisnel, Thierry; Benkő, Zoltán; Nyulászi, László; Bouit, Pierre-Antoine; Hissler, Muriel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 8118 - 8124
• a: 13.107 ± 0.002 Å
• b: 13.566 ± 0.002 Å
• c: 32.525 ± 0.006 Å
• α: 90°
• β: 90.549 ± 0.008°
• γ: 90°
• Cell volume: 5783 ± 1.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• 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: 0.2878
• Residual factor for significantly intense reflections: 0.2032
• Weighted residual factors for significantly intense reflections: 0.4287
• Weighted residual factors for all reflections included in the refinement: 0.4658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No