Information card for entry 7710042

Structure parameters

• Formula: C46 H47 N9 Pt2 S2
• Calculated formula: C46 H47 N9 Pt2 S2
• SMILES: [Pt]1(C2=[N]([Pt](C(N2c2c(cc(cc2C)C)C)=Nc2c(cc(cc2C)C)C)(N=C=S)C#[N]c2c(C)cc(cc2C)C)c2[n]1ccnc2)(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: 8.0854 ± 0.0001 Å
• b: 30.3986 ± 0.0003 Å
• c: 18.7295 ± 0.0002 Å
• α: 90°
• β: 97.886 ± 0.001°
• γ: 90°
• Cell volume: 4559.89 ± 0.09 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 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: 0.0218
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No