Information card for entry 7022695

Structure parameters

• Formula: C32 H39 Cl N2 Pd
• Calculated formula: C32 H39 Cl N2 Pd
• SMILES: [Pd]12(Cl)(=C3N(c4c(C)cc(cc4C)C)CCCCN3c3c(cc(cc3C)C)C)[CH](c3ccccc3)=[CH]1C2
• Title of publication: Expanded ring diaminocarbene palladium complexes: synthesis, structure, and Suzuki-Miyaura cross-coupling of heteroaryl chlorides in water.
• Authors of publication: Kolychev, Eugene L.; Asachenko, Andrey F.; Dzhevakov, Pavel B.; Bush, Alexander A.; Shuntikov, Viacheslav V.; Khrustalev, Victor N.; Nechaev, Mikhail S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6859 - 6866
• a: 18.5263 ± 0.0013 Å
• b: 9.5695 ± 0.0007 Å
• c: 31.83 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5643.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No