Information card for entry 1549183

Structure parameters

• Formula: C28 H26 N10 O3 Pb S2
• Calculated formula: C28 H26 N10 O3 Pb S2
• SMILES: c1cc([n]2cc1)C=[N]1[Pb]234([O]=C(N1)c1ccccn1)([O]=C(N[N]4=Cc1[n]3cccc1)c1ncccc1)N=C=S.[S-]C#N.OCC
• Title of publication: Pb⋯X (X = N, S, I) tetrel bonding interactions in Pb(ii) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations
• Authors of publication: Mahmoudi, Ghodrat; Seth, Saikat Kumar; Bauzá, Antonio; Zubkov, Fedor I.; Gurbanov, Atash V.; White, Jonathan; Stilinović, Vladimir; Doert, Thomas; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 20
• Pages of publication: 2812
• a: 15.4161 ± 0.0005 Å
• b: 13.7171 ± 0.0005 Å
• c: 14.9481 ± 0.0005 Å
• α: 90°
• β: 94.944 ± 0.003°
• γ: 90°
• Cell volume: 3149.23 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No