Information card for entry 1514575

Structure parameters

• Formula: C60 H68 Ce N O P4 Se8
• Calculated formula: C60 H68 Ce N O P4 Se8
• SMILES: [Ce]1234([Se]=P([Se]1)(c1ccccc1)c1ccccc1)([Se]=P([Se]2)(c1ccccc1)c1ccccc1)([Se]=P([Se]3)(c1ccccc1)c1ccccc1)[Se]=P([Se]4)(c1ccccc1)c1ccccc1.[N+](CC)(CC)(CC)CC.O1CCCC1
• Title of publication: Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand
• Authors of publication: Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 1189
• a: 12.6878 ± 0.0005 Å
• b: 21.9927 ± 0.0009 Å
• c: 22.9089 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6392.5 ± 0.5 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No