Information card for entry 7158479

Structure parameters

• Formula: C20 H14 N2 O2 Pd
• Calculated formula: C20 H14 N2 O2 Pd
• SMILES: [Pd]123Oc4c(C=[N]2c2c([N]3=Cc3c(O1)cccc3)cccc2)cccc4
• Title of publication: Hydroboration and reductive amination of ketones and aldehydes with HBpin by a bench stable Pd(II)-catalyst.
• Authors of publication: Mahato, Shreya; Rawal, Parveen; Devadkar, Ajitrao Kisan; Joshi, Mayank; Roy Choudhury, Angshuman; Biswas, Bhaskar; Gupta, Puneet; Panda, Tarun K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 1103 - 1111
• a: 5.3533 ± 0.0004 Å
• b: 16.8012 ± 0.0008 Å
• c: 17.7277 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1594.46 ± 0.18 ų
• Cell temperature: 298 ± 0.2 K
• Ambient diffraction temperature: 298 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1902
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No