Information card for entry 7244856

Structure parameters

• Formula: C17 H12 N4 O4
• Calculated formula: C17 H12 N4 O4
• SMILES: O=N(=O)c1c(N/N=C/c2cccc3c2cccc3)ccc(N(=O)=O)c1
• Title of publication: Unveiling of a smartphone-mediated ratiometric chemosensor towards the nanomolar level detection of lethal CN−: combined experimental and theoretical validation with the proposition of a molecular logic circuitry
• Authors of publication: Paul, Suparna; Mondal, Udayan; Nag, Somrita; Seth, Madhupa; Banerjee, Priyabrata
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 12564 - 12572
• a: 6.787 ± 0.002 Å
• b: 12.178 ± 0.005 Å
• c: 17.714 ± 0.007 Å
• α: 90°
• β: 98.997 ± 0.011°
• γ: 90°
• Cell volume: 1446.1 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No