Information card for entry 7061751

Structure parameters

• Formula: C18 H16 B2 F4 N4 Se
• Calculated formula: C18 H16 B2 F4 N4 Se
• SMILES: [Se](c1ccccc1)C1C(=[N]2C(C=1C)=CN1N(c3[n](cccc3)[B]1(F)F)[B]2(F)F)C
• Title of publication: Selective detection of hypochlorous acid in living cervical cancer cells with an organoselenium-based BOPPY probe
• Authors of publication: Shelar, Divyesh S.; Malankar, Gauri S.; M., Manikandan; Patra, Malay; Butcher, Ray J.; Manjare, Sudesh T.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 17610 - 17618
• a: 15.7742 ± 0.0011 Å
• b: 13.2156 ± 0.0009 Å
• c: 9.446 ± 0.0008 Å
• α: 90°
• β: 105.288 ± 0.002°
• γ: 90°
• Cell volume: 1899.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.132
• 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