Information card for entry 4063931

Structure parameters

• Formula: C31 H32 Cl N5 Pd
• Calculated formula: C31 H32 Cl N5 Pd
• SMILES: [Pd]1(C(=NC(=[N]1c1ccccc1)c1ccccc1)NC(C)(C)C)(Cl)[NH]=C(Nc1ccccc1)c1ccccc1
• 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: 12.1049 ± 0.0015 Å
• b: 22.395 ± 0.003 Å
• c: 10.5573 ± 0.0012 Å
• α: 90°
• β: 96.272 ± 0.011°
• γ: 90°
• Cell volume: 2844.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No