Information card for entry 1561781

Structure parameters

• Formula: C38 H32 O8
• Calculated formula: C38 H32 O8
• SMILES: c1(C(=O)OC)c(c2c3ccccc3c3c(c2c(c1C(=O)OC)c1cc(cc(c1)OC)OC)cccc3)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: 9.1526 ± 0.0004 Å
• b: 13.794 ± 0.0006 Å
• c: 15.1145 ± 0.0006 Å
• α: 107.493 ± 0.002°
• β: 92.096 ± 0.002°
• γ: 102.376 ± 0.002°
• Cell volume: 1767.2 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No