Information card for entry 1572194

Structure parameters

• Formula: C25 H32 Cl2 I4 N Y
• Calculated formula: C25 H32 Cl2 I4 N Y
• 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: 10.3061 ± 0.0001 Å
• b: 14.2414 ± 0.0002 Å
• c: 21.2495 ± 0.0004 Å
• α: 90°
• β: 101.465 ± 0.002°
• γ: 90°
• Cell volume: 3056.63 ± 0.08 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100.15 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: 0.0646
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No