Information card for entry 7248390

Structure parameters

• Formula: C37 H28 N2 O3 S
• Calculated formula: C37 H28 N2 O3 S
• SMILES: S(=O)(=O)(Oc1c2nc(/C=C/c3c4c(cc5c3cccc5)cccc4)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: 10.5913 ± 0.0007 Å
• b: 11.8069 ± 0.0007 Å
• c: 12.2854 ± 0.0007 Å
• α: 103.279 ± 0.005°
• β: 103.085 ± 0.005°
• γ: 96.474 ± 0.005°
• Cell volume: 1434.23 ± 0.16 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: 0.052
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0575
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No