Information card for entry 4080105

Structure parameters

• Formula: C17 H20 I N3 Pd
• Calculated formula: C17 H20 I N3 Pd
• SMILES: I[Pd]1([NH2][C@@H](C)c2c1ccc1ccccc21)=C1N(C)C=CN1C
• Title of publication: Chiral Palladacycles with N-Heterocyclic Carbene Ligands as Catalysts for Asymmetric Hydrophosphination
• Authors of publication: Sabater, Sara; Mata, Jose A.; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 1112
• a: 8.5601 ± 0.0008 Å
• b: 7.4175 ± 0.0007 Å
• c: 14.2238 ± 0.0016 Å
• α: 90°
• β: 103.859 ± 0.01°
• γ: 90°
• Cell volume: 876.84 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No