Information card for entry 4063929

Structure parameters

• Formula: C31 H29 Cl N4 Pd
• Calculated formula: C31 H29 Cl N4 Pd
• SMILES: [Pd]1(C(N(C(=[NH]1)c1ccccc1)c1ccccc1)=Nc1c(C)cccc1C)(Cl)C#[N]c1c(C)cccc1C
• Title of publication: Substituent R-Dependent Regioselectivity Switch in Nucleophilic Addition ofN-Phenylbenzamidine to PdII- and PtII-Complexed Isonitrile RN≡C Giving Aminocarbene-Like Species
• Authors of publication: Tskhovrebov, Alexander G.; Luzyanin, Konstantin V.; Kuznetsov, Maxim L.; Sorokoumov, Viktor N.; Balova, Irina A.; Haukka, Matti; Kukushkin, Vadim Yu.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 4
• Pages of publication: 863
• a: 9.3036 ± 0.0004 Å
• b: 11.6115 ± 0.0004 Å
• c: 13.8205 ± 0.0005 Å
• α: 79.648 ± 0.002°
• β: 82.939 ± 0.002°
• γ: 68.761 ± 0.002°
• Cell volume: 1366.22 ± 0.09 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: 0.0437
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No