Information card for entry 7062258

Structure parameters

• Formula: C13 H8 Br Cl I N O
• Calculated formula: C13 H8 Br Cl I N O
• SMILES: Ic1cc(Cl)cc(/C=N/c2ccc(Br)cc2)c1O
• 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: 8.0186 ± 0.0005 Å
• b: 11.8251 ± 0.0006 Å
• c: 14.937 ± 0.0008 Å
• α: 89.886 ± 0.002°
• β: 88.569 ± 0.002°
• γ: 80.02 ± 0.002°
• Cell volume: 1394.47 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No