Information card for entry 7710041

Structure parameters

• Formula: C46 H47 N9 Pd2 S2
• Calculated formula: C46 H47 N9 Pd2 S2
• SMILES: [Pd]1(C2N(C([Pd]([N]=2c2[n]1ccnc2)(N=C=S)C#[N]c1c(C)cc(cc1C)C)=Nc1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(N=C=S)C#[N]c1c(cc(cc1C)C)C
• Title of publication: Experimental and computational tuning of metalla-N-heterocyclic carbenes at palladium(ii) and platinum(ii) centers
• Authors of publication: Kashina, Maria V.; Luzyanin, Konstantin V.; Katlenok, Eugene A.; Novikov, Alexander S.; Kinzhalov, Mikhail A.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 8.2035 ± 0.0002 Å
• b: 30.9219 ± 0.0008 Å
• c: 18.7259 ± 0.0005 Å
• α: 90°
• β: 98.347 ± 0.003°
• γ: 90°
• Cell volume: 4699.8 ± 0.2 ų
• Cell temperature: 297.2 ± 0.2 K
• Ambient diffraction temperature: 297.2 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No