Information card for entry 1561783

Structure parameters

• Formula: C38 H28 O8
• Calculated formula: C38 H28 O8
• SMILES: c12c3c4c5cccc4c4c(cc(cc4c3c(c(c1c1cc(cc(c1c1cccc5c21)OC)OC)C(=O)OC)C(=O)OC)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: 9.7076 ± 0.0004 Å
• b: 11.8242 ± 0.0004 Å
• c: 12.4785 ± 0.0004 Å
• α: 87.701 ± 0.001°
• β: 78.041 ± 0.001°
• γ: 89.185 ± 0.001°
• Cell volume: 1400.1 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0539
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No