Information card for entry 1547795

Structure parameters

• Formula: C5 H5 Br N O4 Re
• Calculated formula: C5 H5 Br N O4 Re
• SMILES: [Re](=O)(=O)(=O)[O-].Brc1ccc[nH+]c1
• Title of publication: Deoxydehydration of vicinal diols and polyols catalyzed by pyridinium perrhenate salts
• Authors of publication: Morris, Danny S.; van Rees, Karlotta; Curcio, Massimiliano; Cokoja, Mirza; Kühn, Fritz E.; Duarte, Fernanda; Love, Jason B.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• a: 8.3466 ± 0.0003 Å
• b: 10.4128 ± 0.0004 Å
• c: 10.9082 ± 0.0006 Å
• α: 113.523 ± 0.004°
• β: 92.589 ± 0.004°
• γ: 97.987 ± 0.003°
• Cell volume: 855.53 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.047
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No