Information card for entry 4135223

Structure parameters

• Common name: jwjcop1
• Formula: C51 H58 B2 Cl2 F4 N6 Pd2
• Calculated formula: C51 H58 B2 Cl2 F4 N6 Pd2
• 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: 6.7374 ± 0.0006 Å
• b: 13.1786 ± 0.0013 Å
• c: 14.477 ± 0.0012 Å
• α: 75.796 ± 0.004°
• β: 82.956 ± 0.004°
• γ: 78.182 ± 0.004°
• Cell volume: 1216.14 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No