Information card for entry 1547952

Structure parameters

• Formula: C8 H6 Br4 N4 Re
• Calculated formula: C8 H6 Br4 N4 Re
• SMILES: [Re]1(Br)(Br)(Br)(Br)[n]2c(nccc2)c2[n]1cccn2
• 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: 9.1029 ± 0.001 Å
• b: 10.5419 ± 0.0009 Å
• c: 12.9562 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1243.3 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No