Information card for entry 4131063

Structure parameters

• Formula: C38 H37 Cl2 N7 Pd2 S
• Calculated formula: C38 H37 Cl2 N7 Pd2 S
• SMILES: [Pd]1(C2=[N]([Pd](C(=Nc3c(cccc3C)C)N2c2c(cccc2C)C)(Cl)C#[N]c2c(cccc2C)C)c2scn[n]12)(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: 7.63334 ± 0.00015 Å
• b: 8.1545 ± 0.0002 Å
• c: 30.237 ± 0.0006 Å
• α: 86.418 ± 0.0018°
• β: 87.4633 ± 0.0016°
• γ: 84.4809 ± 0.0019°
• Cell volume: 1868.36 ± 0.07 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: 0.0358
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No