Information card for entry 1561782

Structure parameters

• Formula: C41 H37 N O6
• Calculated formula: C41 H37 N O6
• SMILES: N1(C(=O)c2c(c3c4ccccc4c4ccccc4c3c(c2C1=O)c1cc(OC)cc(OC)c1)c1cc(OC)cc(OC)c1)C(CC)CC
• 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: 9.4795 ± 0.0009 Å
• b: 13.3263 ± 0.0011 Å
• c: 26.101 ± 0.003 Å
• α: 94.943 ± 0.003°
• β: 98.261 ± 0.004°
• γ: 98.981 ± 0.003°
• Cell volume: 3203.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No