Information card for entry 2021700

Structure parameters

• Chemical name: Di-μ-dicyanamido-κ^2^<i>N</i>^1^:<i>N</i>^5^;κ^2^<i>N</i>^5^:<i>N</i>^1^-bis{[5,6-bis(furan-2-yl)-3-(pyridin-2-yl-κ<i>N</i>)-1,2,4-triazine-κ<i>N</i>^2^](nitrato-κ^2^<i>O</i>,<i>O</i>')lead(II)}
• Formula: C68 H40 N24 O14 Pb2
• Calculated formula: C68 H40 N24 O14 Pb2
• SMILES: [Pb]1234([O]=N(O1)=O)([n]1ccccc1c1[n]2nc(c(n1)c1occc1)c1occc1)([n]1ccccc1c1[n]3nc(c(n1)c1occc1)c1occc1)[N]#CN=C=N[Pb]123([O]=N(O1)=O)([n]1ccccc1c1[n]2nc(c(n1)c1occc1)c1occc1)([n]1ccccc1c1[n]3nc(c(n1)c1occc1)c1occc1)[N]#CN=C=N4
• Title of publication: Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of PbII complexes containing a triazinic ligand
• Authors of publication: Marandi, Farzin; Moeini, Keyvan; Mardani, Zahra; Krautscheid, Harald
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• a: 10.5123 ± 0.0008 Å
• b: 12.2682 ± 0.0008 Å
• c: 15.6379 ± 0.001 Å
• α: 66.834 ± 0.005°
• β: 80.26 ± 0.006°
• γ: 67.514 ± 0.005°
• Cell volume: 1712.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0345
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes