Information card for entry 7130400

Structure parameters

• Formula: C44 H65 N6 O3 P2 U
• Calculated formula: C44 H65 N6 O3 P2 U
• SMILES: [U]12345678([O]=P([NH+](C)C)(N(C)C)N(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)([c]9%10[c]2([cH]1[c]13cccc[c]41[cH]59)cccc%10)[cH]1[cH]6c2cc3c(cc2[cH]8[cH]71)cccc3.O1CCCC1
• Title of publication: Actinide arene-metalates: 2. A neutral uranium bis(anthracenide) sandwich complex and elucidation of its electronic structure
• Authors of publication: Murillo, Jesse; Bhowmick, Rina; Harriman, Katie L. M.; Gomez-Torres, Alejandra; Wright, Joshua; Miró, Pere; Metta-Magaña, Alejandro; Murugesu, Muralee; Vlaisavljevich, Bess; Fortier, Skye
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.1073 ± 0.0017 Å
• b: 12.4112 ± 0.0019 Å
• c: 17.777 ± 0.003 Å
• α: 89.209 ± 0.002°
• β: 73.34 ± 0.002°
• γ: 67.677 ± 0.002°
• Cell volume: 2159.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0412
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No