Information card for entry 7132145

Structure parameters

• Formula: C7 H16 N O6 Re
• Calculated formula: C7 H16 N O6 Re
• Title of publication: Non-Covalent Matere Bonds in Perrhenates Probed via Ultrahigh Field Rhenium-185/187 NMR and Zero-Field NQR Spectroscopy
• Authors of publication: Xu, Yijue; Calabrese, Miriam; Demitri, Nicola; Pizzi, Andrea; Nag, Tamali; Hung, Ivan; Gan, Zhehong; Resnati, Giuseppe; Bryce, David L.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 7.313 ± 0.002 Å
• b: 8.956 ± 0.002 Å
• c: 10.153 ± 0.002 Å
• α: 79.13 ± 0.03°
• β: 71.47 ± 0.03°
• γ: 67.85 ± 0.03°
• Cell volume: 582.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1151
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.62 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No