Information card for entry 4135224

Structure parameters

• Common name: cop1_py
• Formula: C27 H30 B Cl F2 N4 Pd
• Calculated formula: C27 H30 B Cl F2 N4 Pd
• SMILES: c1(C)cc(C)c2C(=c3c(C)cc(C)[n]3[B](n12)(F)F)c1cc2c(cc1)C[N](C)(C)[Pd]2([n]1ccccc1)Cl
• 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: 17.1369 ± 0.0008 Å
• b: 12.7322 ± 0.0006 Å
• c: 12.0144 ± 0.0005 Å
• α: 90°
• β: 103.187 ± 0.002°
• γ: 90°
• Cell volume: 2552.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0215
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No