Information card for entry 4080104

Structure parameters

• Formula: C17 H21 I2 N3 Pd
• Calculated formula: C17 H21 I2 N3 Pd
• SMILES: [Pd](I)(I)([NH2][C@H](c1c2c(ccc1)cccc2)C)=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: 7.8067 ± 0.0005 Å
• b: 7.9436 ± 0.0005 Å
• c: 33.1475 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2055.6 ± 0.2 ų
• Cell temperature: 199.95 ± 0.1 K
• Ambient diffraction temperature: 199.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No