Information card for entry 4075429

Structure parameters

• Formula: C39 H44 Cl2 Cu F6 N4 O2 P
• Calculated formula: C39 H44 Cl2 Cu F6 N4 O2 P
• SMILES: [Cu]123[N]4[C@@H](C(C)(C)C)COC=4c4ccccc4[NH]1c1ccccc1c1ccccc1[NH]2c1ccccc1C1OC[C@@H]([N]3=1)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Modular Synthesis of a New Class of Bis(amino-oxazoline) Using Palladium-Catalyzed Buchwald−Hartwig Amination Methodology
• Authors of publication: Doherty, Simon; Knight, Julian G.; Smyth, Catherine H.; Sore, Nicholas T.; Rath, Rakesh K.; McFarlane, William; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 4341
• a: 10.6787 ± 0.0003 Å
• b: 10.6787 ± 0.0003 Å
• c: 34.894 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3979.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No