Information card for entry 7712031

Structure parameters

• Formula: C5 H7 N2 O4 Re
• Calculated formula: C5 H7 N2 O4 Re
• Title of publication: σ-Hole interactions in organometallic catalysts: the case of methyltrioxorhenium(VII).
• Authors of publication: Calabrese, Miriam; Pizzi, Andrea; Daolio, Andrea; Frontera, Antonio; Resnati, Giuseppe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1030 - 1035
• a: 9.0455 ± 0.0005 Å
• b: 10.9263 ± 0.0006 Å
• c: 8.6505 ± 0.0005 Å
• α: 90°
• β: 110.156 ± 0.002°
• γ: 90°
• Cell volume: 802.6 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0245
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No