Information card for entry 7716384

Structure parameters

• Formula: C48 H28 B F20 N3 O
• Calculated formula: C48 H28 B F20 N3
• Title of publication: “Catch and Release” of the CpN3 Ligand Using Cobalt: Dissociation, Protonation, and C-H Bond Thermochemistry
• Authors of publication: Luhach, Sanju; Lalancette, Roger A.; Prokopchuk, Demyan E.
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 9.0766 ± 0.0002 Å
• b: 32.5576 ± 0.0006 Å
• c: 16.0099 ± 0.0004 Å
• α: 90°
• β: 103.734 ± 0.002°
• γ: 90°
• Cell volume: 4595.85 ± 0.18 ų
• Cell temperature: 100 ± 0.7 K
• Ambient diffraction temperature: 100 ± 0.7 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: 0.0721
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No