Information card for entry 7122389

Structure parameters

• Formula: C10 H12 Cl3 N5 O9 Pu
• Calculated formula: C10 H12 Cl3 N5 O9 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: 17.2683 ± 0.0014 Å
• b: 7.7622 ± 0.0006 Å
• c: 15.1117 ± 0.0011 Å
• α: 90°
• β: 97.598 ± 0.002°
• γ: 90°
• Cell volume: 2007.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0239
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No