Information card for entry 4126310

Structure parameters

• Formula: C10 H12 Cl4 N2 Np O2
• Calculated formula: C10 H12 Cl4 N2 Np O2
• Title of publication: Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly.
• Authors of publication: Surbella, Robert G.; Ducati, Lucas Colucci; Pellegrini, Kristi L.; McNamara, Bruce K.; Autschbach, Jochen; Schwantes, Jon Michael; Cahill, Christopher L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.7161 ± 0.0006 Å
• b: 10.2869 ± 0.0009 Å
• c: 11.274 ± 0.0009 Å
• α: 78.003 ± 0.002°
• β: 71.909 ± 0.002°
• γ: 75.712 ± 0.002°
• Cell volume: 815.91 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0614
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No