Information card for entry 4120787

Structure parameters

• Formula: C34 H72 Br4 N2 O4 Re
• Calculated formula: C34 H72 Br4 N2 O4 Re
• SMILES: [Re]1(Br)(Br)(Br)(Br)OC(=O)C(=O)O1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Highly Anisotropic Rhenium(IV) Complexes: New Examples of Mononuclear Single-Molecule Magnets
• Authors of publication: José Martínez-Lillo; Teresa F. Mastropietro; Elsa Lhotel; Carley Paulsen; Joan Cano; Giovanni De Munno; Juan Faus; Francesc Lloret; Miguel Julve; Saritha Nellutla; J. Krzystek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13737 - 13748
• a: 17.0002 ± 0.0011 Å
• b: 15.8643 ± 0.0009 Å
• c: 18.0671 ± 0.0011 Å
• α: 90°
• β: 111.372 ± 0.002°
• γ: 90°
• Cell volume: 4537.6 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No