Information card for entry 4309008

Structure parameters

• Formula: C42 H48 N6 O6 Pb S2
• Calculated formula: C42 H48 N6 O6 Pb S2
• SMILES: c1(cccc(c1)C[N]12CC[O]3[Pb]4562([O](CC[N]5(Cc2cccc(/N=C/c5c(cccc5)O)c2)CC[O]6CC3)CC[O]4CC1)(SC#N)SC#N)/N=C/c1c(cccc1)O
• Title of publication: Lead(II) Thiocyanate Complexes with Bibracchial Lariat Ethers: An X-ray and DFT Study
• Authors of publication: Carlos Platas-Iglesias; David Esteban-Gómez; Teresa Enríquez-Pérez; Fernando Avecilla; Andrés de Blas; Teresa Rodríguez-Blas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2224 - 2233
• a: 27.18 ± 0.003 Å
• b: 10.6622 ± 0.0011 Å
• c: 15.005 ± 0.005 Å
• α: 90 ± 0.002°
• β: 96.234 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 4322.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No