Information card for entry 1547955

Structure parameters

• Formula: C8 H6 Br4 N4 Re
• Calculated formula: C8 H6 Br4 N4 Re
• SMILES: [Re]1(Br)(Br)(Br)(Br)[n]2cccnc2c2nccc[n]12
• Title of publication: Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers
• Authors of publication: Christopher H. Woodall; Gavin A. Craig; Alessandro Prescimone; Martin Misek; Joan Cano; Juan Faus; Michael R. Probert; Simon Parsons; Stephen Moggach; Jose Martinez-Lillo; Mark Murrie; Konstantin V. Kamenev; Euan K. Brechin
• Journal of publication: Nature Communications
• Year of publication: 2017
• Journal volume: 7
• Pages of publication: 13870
• a: 8.873 ± 0.001 Å
• b: 12.778 ± 0.0009 Å
• c: 10.3459 ± 0.001 Å
• α: 90°
• β: 92.25 ± 0.009°
• γ: 90°
• Cell volume: 1172.11 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No