Information card for entry 7249047

Structure parameters

• Formula: C80 H48 Br4 N8 O12 Pb4 S4
• Calculated formula: C80 H48 Br4 N8 O12 Pb4 S4
• Title of publication: Role of tetrel bonds in the supramolecular architecture of tetranuclear Pb(ii)[LL′thiophene carboxylate] complexes – an experimental and computational study
• Authors of publication: Darious, Robert Swinton; Evangeline, H. Gifta; Perdih, Franc; Vedha, Swaminathan Angeline
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 30
• Pages of publication: 4098 - 4106
• a: 11.4897 ± 0.0003 Å
• b: 12.2783 ± 0.0005 Å
• c: 14.8287 ± 0.0008 Å
• α: 81.385 ± 0.004°
• β: 72.679 ± 0.003°
• γ: 83.705 ± 0.003°
• Cell volume: 1969.85 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0664
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No