Information card for entry 4135225

Structure parameters

• Common name: rxnCOP1
• Formula: C23 H26 B F2 N3 O2
• Calculated formula: C23 H26 B F2 N3 O2
• SMILES: c1(C)cc(C)c2C(=c3c(C)cc(C)[n]3[B](n12)(F)F)c1cc(C(=O)[O-])c(C[NH+](C)C)cc1
• Title of publication: Ligand-Directed Approach to Activity-Based Sensing: Developing Palladacycle Fluorescent Probes That Enable Endogenous Carbon Monoxide Detection.
• Authors of publication: Morstein, Johannes; Höfler, Denis; Ueno, Kohei; Jurss, Jonah W.; Walvoord, Ryan R.; Bruemmer, Kevin J.; Rezgui, Samir P.; Brewer, Thomas F.; Saitoe, Minoru; Michel, Brian W.; Chang, Christopher J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 37
• Pages of publication: 15917 - 15930
• a: 6.815 Å
• b: 7.825 Å
• c: 20.231 ± 0.001 Å
• α: 98.326 ± 0.002°
• β: 91.92 ± 0.002°
• γ: 100.133 ± 0.002°
• Cell volume: 1048.92 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No