Information card for entry 7022693

Structure parameters

• Formula: C30 H33 Cl N2 Pd
• Calculated formula: C30 H33 Cl N2 Pd
• SMILES: [Pd]12(Cl)(=C3N(C=CN3c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)C[CH]1=[CH]2c1ccccc1
• 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: 8.2603 ± 0.0004 Å
• b: 10.4211 ± 0.0005 Å
• c: 16.2545 ± 0.0007 Å
• α: 95.649 ± 0.001°
• β: 90.173 ± 0.001°
• γ: 103.693 ± 0.001°
• Cell volume: 1352.34 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No