Information card for entry 7062259

Structure parameters

• Formula: C13 H8 Cl I2 N O
• Calculated formula: C13 H8 Cl I2 N O
• SMILES: Ic1ccc(/N=C/c2c(O)c(I)cc(Cl)c2)cc1
• Title of publication: AIE in the halogenated anils and their utilization as fluorescent probes for explosive nitro-aromatics
• Authors of publication: Ahangar, Aadil A.; Ahmad, Ishtiyaq; Dar, Aijaz A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 10
• Pages of publication: 4775 - 4783
• a: 7.9582 ± 0.0002 Å
• b: 8.5499 ± 0.0002 Å
• c: 11.2354 ± 0.0003 Å
• α: 87.144 ± 0.002°
• β: 76.439 ± 0.002°
• γ: 66.457 ± 0.003°
• Cell volume: 680.48 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No