Information card for entry 1572196

Structure parameters

• Formula: C25 H32 Cl2 Gd I4 N
• Calculated formula: C25 H32 Cl2 Gd I4 N
• SMILES: [Gd]12345678(n9c(I)c(I)c(I)c9I)([c]9([c]2([c]1([c]6([c]59C)C)C)C)C)[c]1([c]4([c]7([c]8([c]31C)C)C)C)C.ClCCl
• Title of publication: Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
• Authors of publication: Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 13389 - 13404
• a: 10.3396 ± 0.0002 Å
• b: 14.3064 ± 0.0003 Å
• c: 21.2014 ± 0.0004 Å
• α: 90°
• β: 101.314 ± 0.002°
• γ: 90°
• Cell volume: 3075.22 ± 0.11 ų
• Cell temperature: 99.8 ± 0.6 K
• Ambient diffraction temperature: 99.8 ± 0.6 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: 0.0375
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No