Information card for entry 7106128

Structure parameters

• Formula: C15 H18.5 I N2.5 O Pd
• Calculated formula: C15 H18.5 I N2.5 O Pd
• SMILES: I[Pd]1([n]2ccccc2)[NH2]C(c2c1cc(OC)cc2)C.N#CC
• Title of publication: One of the most complex “small molecule structures” ever reported: 16 independent molecules in the asymmetric unit for an ortho-palladated primary amine
• Authors of publication: Beatrice Braun Irmgard Kalf Ulli Englert
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3846
• a: 24.411 ± 0.0015 Å
• b: 18.5331 ± 0.0012 Å
• c: 18.4012 ± 0.0012 Å
• α: 90°
• β: 125.286 ± 0.001°
• γ: 90°
• Cell volume: 6795.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No