Information card for entry 1514571

Structure parameters

• Formula: C44 H46 Ce O2 P3 Se6
• Calculated formula: C44 H46 Ce O2 P3 Se6
• SMILES: [Ce]123([Se]=P([Se]1)(c1ccccc1)c1ccccc1)([Se]=P([Se]2)(c1ccccc1)c1ccccc1)([Se]=P([Se]3)(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1
• 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: 9.8457 ± 0.0013 Å
• b: 13.0684 ± 0.0017 Å
• c: 19.024 ± 0.002 Å
• α: 88.6 ± 0.001°
• β: 85.615 ± 0.001°
• γ: 70.493 ± 0.001°
• Cell volume: 2300.5 ± 0.5 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No