Information card for entry 4126312

Structure parameters

• Formula: C10 H10 Br2 Cl4 N2 Np O2
• Calculated formula: C10 H10 Br2 Cl4 N2 Np O2
• SMILES: c1cc(Br)cc[nH+]1.O=[Np](=O)(Cl)(Cl)(Cl)Cl.c1cc(cc[nH+]1)Br
• 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: 15.9996 ± 0.0011 Å
• b: 8.6659 ± 0.0006 Å
• c: 6.8488 ± 0.0005 Å
• α: 90°
• β: 102.023 ± 0.002°
• γ: 90°
• Cell volume: 928.76 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0166
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.0333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No