Information card for entry 7248388

Structure parameters

• Formula: C21 H15 N O
• Calculated formula: C21 H15 N O
• SMILES: Oc1c2nc(ccc2ccc1)/C=C/c1cccc2c1cccc2
• 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: 15.948 ± 0.0006 Å
• b: 6.6074 ± 0.0003 Å
• c: 14.6479 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1543.52 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0901
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No