Information card for entry 7159175

Structure parameters

• Formula: C42 H39 Cl N3 O3 P Pd
• Calculated formula: C42 H39 Cl N3 O3 P Pd
• SMILES: [Pd]1(c2c(c3[n]1cc1c(n3)CC(N(C1=O)C)c1ccccc1)cccc2)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC)C
• Title of publication: Bilateral metalloheterocyclic systems based on palladacycle and piperidine-2,4-dione pharmacophores.
• Authors of publication: Bulygina, Ludmila A.; Khrushcheva, Natalya S.; Nelyubina, Yulia V.; Dorovatovskii, Pavel; Strelkova, Tatiana V.; Alexeev, Michael S.; Mandegani, Zeinab; Nabavizadeh, S. Masoud; Kuznetsov, Nikolai Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2337 - 2354
• a: 10.923 ± 0.002 Å
• b: 11.87 ± 0.002 Å
• c: 15.665 ± 0.003 Å
• α: 96.22 ± 0.03°
• β: 101.71 ± 0.03°
• γ: 113.13 ± 0.03°
• Cell volume: 1788.6 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.745 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No