Information card for entry 4088218

Structure parameters

• Formula: C40 H34 Cl14 N6 Pd2
• Calculated formula: C40 H34 Cl14 N6 Pd2
• SMILES: C(Cl)(Cl)Cl.[N](#C[Pd](=C(Nc1c(Cl)cccc1C)Nc1ccc(NC(=[Pd](C#[N]c2c(cccc2C)Cl)(Cl)Cl)Nc2c(cccc2C)Cl)cc1)(Cl)Cl)c1c(cccc1C)Cl.C(Cl)(Cl)Cl
• Title of publication: Palladium(II)-Mediated Addition of Benzenediamines to Isocyanides: Generation of Three Types of Diaminocarbene Ligands Depending on the Isomeric Structure of the Nucleophile
• Authors of publication: Kinzhalov, Mikhail A.; Timofeeva, Svetlana A.; Luzyanin, Konstantin V.; Boyarskiy, Vadim P.; Yakimanskiy, Anton A.; Haukka, Matti; Kukushkin, Vadim Yu.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 218
• a: 10.3614 ± 0.0004 Å
• b: 11.4558 ± 0.0004 Å
• c: 12.0112 ± 0.0004 Å
• α: 71.254 ± 0.002°
• β: 74.8 ± 0.002°
• γ: 88.602 ± 0.002°
• Cell volume: 1300.05 ± 0.08 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: 0.0939
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No