Information card for entry 7122388

Structure parameters

• Formula: C10 H10 Cl4 I2 N4 O6 Pu
• Calculated formula: C10 H10 Cl4 I2 N4 O6 Pu
• Title of publication: Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding.
• Authors of publication: Surbella, Robert G.; Ducati, Lucas C.; Autschbach, Jochen; Pellegrini, Kristi L.; McNamara, Bruce K.; Schwantes, Jon M.; Cahill, Christopher L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 85
• Pages of publication: 12014 - 12017
• a: 9.8096 ± 0.0008 Å
• b: 10.1402 ± 0.0008 Å
• c: 11.5033 ± 0.0009 Å
• α: 73.416 ± 0.001°
• β: 82.364 ± 0.001°
• γ: 87.1 ± 0.001°
• Cell volume: 1086.83 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No