Information card for entry 1574027

Structure parameters

• Formula: C16 H12 B Br N2
• Calculated formula: C16 H12 B Br N2
• SMILES: Brc1ccc(cc1)B1Nc2c3c(N1)cccc3ccc2
• Title of publication: Mechanistic investigation on cellular internalization triggering structure-induced conformational modulation of boron-nitrogen luminogens.
• Authors of publication: Parui, Retwik; Roy, Hirakjyoti; Meher, Niranjan; Ghosh, Siddhartha Sankar; Iyer, Parameswar Krishnan
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 6023 - 6034
• a: 12.963 ± 0.009 Å
• b: 6.412 ± 0.004 Å
• c: 16.767 ± 0.011 Å
• α: 90°
• β: 92.356 ± 0.019°
• γ: 90°
• Cell volume: 1392.5 ± 1.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No