Information card for entry 7710040

Structure parameters

• Formula: C45 H48 Cl2 N6 Pt2
• Calculated formula: C45 H48 Cl2 N6 Pt2
• SMILES: [Pt]1(C2N(C([Pt](Cl)([N]=2c2[n]1cccc2)C#[N]c1c(cc(cc1C)C)C)=Nc1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)C#[N]c1c(C)cc(cc1C)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: 7.5097 ± 0.0001 Å
• b: 8.7581 ± 0.0001 Å
• c: 33.6683 ± 0.0002 Å
• α: 92.154 ± 0.001°
• β: 90.204 ± 0.001°
• γ: 92.137 ± 0.001°
• Cell volume: 2211.26 ± 0.04 ų
• Cell temperature: 296.8 ± 0.8 K
• Ambient diffraction temperature: 296.8 ± 0.8 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No