Information card for entry 4131062

Structure parameters

• Formula: C39 H38 Cl2 N6 Pd2 S
• Calculated formula: C39 H38 Cl2 N6 Pd2 S
• SMILES: [Pd]1(C(N(C2[Pd](Cl)([n]3c(scc3)[N]1=2)C#[N]c1c(cccc1C)C)c1c(C)cccc1C)=Nc1c(cccc1C)C)(Cl)C#[N]c1c(cccc1C)C
• Title of publication: Difference in Energy between Two Distinct Types of Chalcogen Bonds Drives Regioisomerization of Binuclear (Diaminocarbene)Pd^II Complexes.
• Authors of publication: Mikherdov, Alexander S.; Kinzhalov, Mikhail A.; Novikov, Alexander S.; Boyarskiy, Vadim P.; Boyarskaya, Irina A.; Dar'in, Dmitry V.; Starova, Galina L.; Kukushkin, Vadim Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 42
• Pages of publication: 14129 - 14137
• a: 7.5879 ± 0.0002 Å
• b: 8.258 ± 0.0003 Å
• c: 30.4025 ± 0.0009 Å
• α: 86.541 ± 0.003°
• β: 88.545 ± 0.002°
• γ: 85.128 ± 0.003°
• Cell volume: 1894.31 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No