Information card for entry 4511998

Structure parameters

• Formula: C16 H20 Br6 N6 O2 Re
• Calculated formula: C16 H20 Br6 N6 O2 Re
• SMILES: C(OC)n1c2c(cccc2)[nH+]n1.Br[Re](Br)(Br)(Br)([Br-])[Br-].c12ccccc1n(COC)n[nH+]2
• Title of publication: Self-Assembly of the Hexabromorhenate(IV) Anion with Protonated Benzotriazoles: X-ray Structure and Magnetic Properties
• Authors of publication: Martínez-Lillo, José; Kong, John; Julve, Miguel; Brechin, Euan K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5985
• a: 8.1914 ± 0.0003 Å
• b: 8.8446 ± 0.0003 Å
• c: 9.7565 ± 0.0003 Å
• α: 69.846 ± 0.003°
• β: 71.273 ± 0.003°
• γ: 82.038 ± 0.003°
• Cell volume: 628.13 ± 0.04 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.0255
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No