Information card for entry 1547794

Structure parameters

• Formula: C8 H12 N O4 Re
• Calculated formula: C8 H12 N O4 Re
• SMILES: [Re](=O)(=O)(=O)[O-].[NH+](c1ccccc1)(C)C
• 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: 12.2151 ± 0.0002 Å
• b: 10.4607 ± 0.0001 Å
• c: 8.8902 ± 0.0001 Å
• α: 90°
• β: 105.704 ± 0.002°
• γ: 90°
• Cell volume: 1093.57 ± 0.03 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No