Information card for entry 7220981

Structure parameters

• Formula: C14 H10 Br N3
• Calculated formula: C14 H10 Br N3
• SMILES: Brc1ccc(/C=N/Nc2ccc(C#N)cc2)cc1
• Title of publication: Colorimetric and fluorimetric response of Schiff base molecules towards fluoride anion, solution test kit fabrication, logical interpretations and DFT-D3 study.
• Authors of publication: Ghosh, Pritam; Roy, Biswajit Gopal; Jana, Saibal; Mukhopadhyay, Subhra Kanti; Banerjee, Priyabrata
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 31
• Pages of publication: 20288 - 20295
• a: 7.7832 ± 0.001 Å
• b: 9.8765 ± 0.0013 Å
• c: 16.564 ± 0.002 Å
• α: 90°
• β: 91.056 ± 0.003°
• γ: 90°
• Cell volume: 1273.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No