Information card for entry 7034589

Structure parameters

• Formula: C16 H23 B Cl2 N4 O2 Pd
• Calculated formula: C16 H23 B Cl2 N4 O2 Pd
• SMILES: c1ccnc2[n]1[Pd](=C1N2C=CN1CCCB1OC(C(C)(C)O1)(C)C)(Cl)Cl
• Title of publication: Synthesis and structure of Ag(i), Pd(ii), Rh(i), Ru(ii) and Au(i) NHC-complexes with a pendant Lewis acidic boronic ester moiety.
• Authors of publication: Toure, Momar; Chuzel, Olivier; Parrain, Jean-Luc
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7139 - 7143
• a: 12.9882 ± 0.0002 Å
• b: 12.9376 ± 0.0002 Å
• c: 12.494 ± 0.0002 Å
• α: 90°
• β: 75.801 ± 0.001°
• γ: 90°
• Cell volume: 2035.3 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No