Information card for entry 1556041

Structure parameters

• Formula: C19 H37 Br Cu N3 P2
• Calculated formula: C19 H37 Br Cu N3 P2
• SMILES: Br[Cu]12[P](N(c3[n]2c(N([P]1(C(C)C)C(C)C)C)ccc3)C)(C(C)C)C(C)C
• Title of publication: Three Different Reactions, One Catalyst: A Cu(I) PNP Pincer Complex as Catalyst for C-C and C-N Cross-Couplings.
• Authors of publication: Mastalir, Matthias; Pittenauer, Ernst; Stöger, Berthold; Allmaier, Günter; Kirchner, Karl
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2178 - 2181
• a: 31.5316 ± 0.001 Å
• b: 31.5316 ± 0.001 Å
• c: 18.8701 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18761.4 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0233
• Weighted residual factors for all reflections included in the refinement: 0.0243
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No