Information card for entry 4511997

Structure parameters

• Formula: C12 H12 Br6 N6 Re
• Calculated formula: C12 H12 Br6 N6 Re
• SMILES: c12ccccc1[nH]n[nH+]2.[Re](Br)(Br)(Br)(Br)([Br-])[Br-].c12ccccc1[nH]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: 7.3551 ± 0.0002 Å
• b: 8.0853 ± 0.0003 Å
• c: 8.6347 ± 0.0003 Å
• α: 86.985 ± 0.003°
• β: 77.629 ± 0.003°
• γ: 84.01 ± 0.003°
• Cell volume: 498.59 ± 0.03 ų
• Cell temperature: 286.8 ± 0.1 K
• Ambient diffraction temperature: 286.8 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No