Information card for entry 1569299

Structure parameters

• Formula: C46 H54 Cl N2 Np O
• Calculated formula: C46 H54 Cl N2 Np O
• SMILES: [Np]1234567(Cl)([O]8CCCC8)N(c8ccccc8[c]82[cH]7[cH]6[c]5([cH]4[cH]38)c2c(N1c1c(cccc1C(C)C)C(C)C)cccc2)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and comparison of iso-structural f-block metal complexes (Ce, U, Np, Pu) featuring <i>η</i>⁶-arene interactions.
• Authors of publication: Murillo, Jesse; Goodwin, Conrad A. P.; Stevens, Lauren; Fortier, Skye; Gaunt, Andrew J.; Scott, Brian L.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 7438 - 7446
• a: 10.8086 ± 0.0018 Å
• b: 13.8161 ± 0.0017 Å
• c: 17.097 ± 0.003 Å
• α: 78.952 ± 0.012°
• β: 73.607 ± 0.015°
• γ: 69.594 ± 0.013°
• Cell volume: 2283.3 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1282
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No