Information card for entry 7708806

Structure parameters

• Formula: C13 H18 Cl3 N3 O2 Pd S
• Calculated formula: C13 H18 Cl3 N3 O2 Pd S
• SMILES: [Pd](Cl)(Cl)(Cl)[S]=C(N1CCOCC1)C(=O)NCCc1[nH+]cccc1
• Title of publication: Mechanochemistry for the synthesis of non-classical N-metalated palladium(ii) pincer complexes
• Authors of publication: Aleksanyan, Diana V.; Churusova, Svetlana G.; Brunova, Valentina V.; Peregudov, Alexander S.; Shakhov, Aleksander M.; Rybalkina, Ekaterina Yu.; Klemenkova, Zinaida S.; Kononova, Elena G.; Denisov, Gleb L.; Kozlov, Vladimir A.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 14.3859 ± 0.0007 Å
• b: 9.6988 ± 0.0004 Å
• c: 14.1556 ± 0.0006 Å
• α: 90°
• β: 112.584 ± 0.002°
• γ: 90°
• Cell volume: 1823.62 ± 0.14 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No