Information card for entry 1574026

Structure parameters

• Formula: C16 H12 B F N2
• Calculated formula: C16 H12 B F N2
• SMILES: Fc1ccc(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: 22.7941 ± 0.0012 Å
• b: 22.7941 ± 0.0012 Å
• c: 5.0803 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2639.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No