Information card for entry 4131066

Structure parameters

• Formula: C39 H38 Cl5 N7 Pd2 S
• Calculated formula: C39 H38 Cl5 N7 Pd2 S
• SMILES: [Pd]1(C2=[N]([Pd](C(N2c2scn[n]12)=Nc1c(C)cccc1C)(Cl)C#[N]c1c(cccc1C)C)c1c(C)cccc1C)(Cl)C#[N]c1c(cccc1C)C.ClC(Cl)Cl
• 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: 8.1558 ± 0.0003 Å
• b: 18.5007 ± 0.0009 Å
• c: 27.9197 ± 0.0011 Å
• α: 90°
• β: 94.573 ± 0.004°
• γ: 90°
• Cell volume: 4199.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No