Information card for entry 7062697

Structure parameters

• Formula: C13 H12 Br N O2
• Calculated formula: C13 H12 Br N O2
• SMILES: Brc1ccc(O)c(c1)/C=N/Cc1oc(cc1)C
• Title of publication: Highly selective and sensitive fluorescent “TURN-ON” furan-based Schiff base for zinc(ii) ion probing: chemical synthesis, DFT studies, and X-ray crystal structure
• Authors of publication: N. R., Divyashree; Revanasiddappa, Hosakere D.; Yathirajan, H. S.; N. R., Bhavya; M., Mahendra; Iqbal, Muzaffar; Shivamallu, Chandan; Amachawadi, Raghavendra G.; Kollur, Shiva Prasad
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 37
• Pages of publication: 17420 - 17433
• a: 11.8284 ± 0.0008 Å
• b: 4.5391 ± 0.0004 Å
• c: 23.789 ± 0.002 Å
• α: 90°
• β: 98.165 ± 0.008°
• γ: 90°
• Cell volume: 1264.29 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0981
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No