Information card for entry 1569300

Structure parameters

• Formula: C51 H66 I N2 Np O
• Calculated formula: C51 H66 I N2 Np O
• SMILES: [Np]1234567(I)([O]8CCCC8)N(c8ccccc8[c]86[cH]2[cH]5[c]1(c1ccccc1N3c1c(C(C)C)cccc1C(C)C)[cH]7[cH]48)c1c(C(C)C)cccc1C(C)C.CCCCC
• 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: 13.8802 ± 0.0007 Å
• b: 15.5249 ± 0.0008 Å
• c: 22.0162 ± 0.0012 Å
• α: 90°
• β: 107.63 ± 0.003°
• γ: 90°
• Cell volume: 4521.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No