Information card for entry 4124337

Structure parameters

• Common name: ATB_04_088
• Chemical name: hartwig74
• Formula: C44 H44 F N4 O P Pd
• Calculated formula: C44 H44 F N4 O P Pd
• SMILES: [C]12(C(=NN(C=1c1ccccc1)c1ccccc1)c1ccccc1)n1c(ccn1)[P](C(C)(C)C)(C(C)(C)C)[Pd]2(c1ccc(cc1)F)Oc1ccccc1
• Title of publication: Palladium-Catalyzed Arylation of Fluoroalkylamines.
• Authors of publication: Brusoe, Andrew T.; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 26
• Pages of publication: 8460 - 8468
• a: 10.6389 ± 0.0003 Å
• b: 19.6269 ± 0.0005 Å
• c: 18.0403 ± 0.0005 Å
• α: 90°
• β: 94.072 ± 0.001°
• γ: 90°
• Cell volume: 3757.46 ± 0.18 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: 0.0351
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No