Information card for entry 4126311

Structure parameters

• Formula: C10 H10 Cl6 N2 Np O2
• Calculated formula: C10 H10 Cl6 N2 Np O2
• SMILES: c1cc(cc[nH+]1)Cl.O=[Np](=O)(Cl)(Cl)(Cl)Cl.c1cc(cc[nH+]1)Cl
• 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: 15.7687 ± 0.001 Å
• b: 6.7068 ± 0.0004 Å
• c: 9.0971 ± 0.0006 Å
• α: 90°
• β: 105.585 ± 0.002°
• γ: 90°
• Cell volume: 926.71 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0261
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No