Information card for entry 1574025

Structure parameters

• Formula: C16 H12 B Cl N2
• Calculated formula: C16 H12 B Cl N2
• SMILES: Clc1ccc(B2Nc3cccc4cccc(N2)c34)cc1
• 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: 4.7299 ± 0.0007 Å
• b: 10.3015 ± 0.0015 Å
• c: 13.5889 ± 0.0019 Å
• α: 90°
• β: 96.628 ± 0.004°
• γ: 90°
• Cell volume: 657.69 ± 0.16 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No