Information card for entry 7020592

Structure parameters

• Formula: C21 H23 Cl2 N3 Pd
• Calculated formula: C21 H23 Cl2 N3 Pd
• SMILES: [Pd]1(=C2N(C(=[N]1c1c(cc(cc1C)C)C)c1ccc(cc1)C)C=CN2C)(Cl)Cl
• Title of publication: Palladium, iridium and ruthenium complexes with acyclic imino-N-heterocyclic carbenes and their application in aqua-phase Suzuki-Miyaura cross-coupling reaction and transfer hydrogenation.
• Authors of publication: Guo, Xu-Qing; Wang, Ya-Nong; Wang, Dong; Cai, Li-Hua; Chen, Zhen-Xia; Hou, Xiu-Feng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14557 - 14567
• a: 16.9571 ± 0.0017 Å
• b: 14.944 ± 0.0015 Å
• c: 19.461 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4931.6 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No