Information card for entry 7248387

Structure parameters

• Formula: C39 H28 N2 O3 S
• Calculated formula: C39 H28 N2 O3 S
• SMILES: S(=O)(=O)(Oc1c2nc(/C=C/c3c4c5c6c(cc4)cccc6ccc5cc3)ccc2ccc1)c1c2c(c(N(C)C)ccc2)ccc1
• Title of publication: New 8-hydroxy quinoline-polycyclic aromatic hydrocarbon (PAH) conjugates and their sulfonated derivatives: effects of sulfonation and PAH size on their structural, supramolecular and cytotoxic properties
• Authors of publication: Sehlangia, Suman; Dogra, Surbhi; Mondal, Prosenjit; Pradeep, Chullikkattil P.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 2361 - 2372
• a: 8.0458 ± 0.0005 Å
• b: 13.1703 ± 0.0009 Å
• c: 14.8309 ± 0.0013 Å
• α: 74.204 ± 0.007°
• β: 74.975 ± 0.006°
• γ: 86.981 ± 0.005°
• Cell volume: 1460.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9788
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No