Information card for entry 7244521

Structure parameters

• Formula: C21 H20 Cd N4 O5 Pb S2
• Calculated formula: C21 H20 Cd N4 O5 Pb S2
• SMILES: [Pb]123(SC#N)[O]4[Cd]56([O]1c1c([O]3C)cccc1C=[N]6CC(O)C[N]5=Cc1c4c([O]2C)ccc1)N=C=S
• Title of publication: Synthesis, spectroscopic findings and crystal engineering of Pb(ii)–Salen coordination polymers, and supramolecular architectures engineered by σ-hole/spodium/tetrel bonds: a combined experimental and theoretical investigation
• Authors of publication: Majumdar, Dhrubajyoti; Frontera, A.; Gomila, Rosa M.; Das, Sourav; Bankura, Kalipada
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 6352 - 6363
• a: 9.813 ± 0.007 Å
• b: 16.798 ± 0.012 Å
• c: 15.066 ± 0.011 Å
• α: 90°
• β: 97.022 ± 0.009°
• γ: 90°
• Cell volume: 2465 ± 3 ų
• Cell temperature: 296 ± 2 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: 0.071
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No