Information card for entry 1514677

Structure parameters

• Formula: C40 H54 I N3 O Pd
• Calculated formula: C40 H54 I N3 O Pd
• SMILES: [Pd]1([O]=C(N(C(C)C)c2c1cccc2)C(C)C)(I)=C1N(C=CN1[C@@H](C(C)(C)C)c1c(cccc1)C)[C@@H](C(C)(C)C)c1c(C)cccc1
• Title of publication: Scope and mechanism of asymmetric C(sp3)‒H/C(Ar)‒X coupling reactions: computational and experimental study
• Authors of publication: Larionov, Evgeny; Nakanishi, Masafumi; Katayev, Dmitry; Besnard, Céline; Kündig, E. Peter
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 1995
• a: 11.3782 ± 0.0002 Å
• b: 12.8716 ± 0.0002 Å
• c: 13.5328 ± 0.0003 Å
• α: 103.493 ± 0.0016°
• β: 91.2746 ± 0.0016°
• γ: 90.1766 ± 0.0016°
• Cell volume: 1926.7 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No