Information card for entry 1529852

Structure parameters

• Formula: C43 H37 Br2 Cl Cu N3 O4 P2
• Calculated formula: C43 H37 Br2 Cl Cu N3 O4 P2
• SMILES: [Cu]1([P](c2cc(Br)cc3c2N(c2c(cc(Br)cc2[P]1(c1ccccc1)c1ccccc1)CC3)C)(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Chemoselective Carbene insertion into the N-H Bond over O-H Bond Using a Well-Defined Single Site (P-P)Cu(I) Catalyst.
• Authors of publication: Ramakrishna, Kankanala; Murali, Mani; Sivasankar, Chinnappan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3814 - 3817
• a: 19.3661 ± 0.0007 Å
• b: 14.8237 ± 0.0006 Å
• c: 28.5913 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8207.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No