Information card for entry 1572531

Structure parameters

• Formula: C16 H17 Mo N O7
• Calculated formula: C16 H17 Mo N O7
• Title of publication: Ligand-to-metal charge transfer facilitates photocatalytic oxygen atom transfer (OAT) with cis-dioxo molybdenum(VI)-Schiff base complexes
• Authors of publication: Dreher, Thorsten; Geciauskas, Lukas; Steinfeld, Samuel; Procacci, Barbara; Whitwood, Adrian Charles; Lynam, Jason Martin; Douthwaite, Richard E.; Duhme-Klair, Anne-Kathrin
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 6.93153 ± 0.0001 Å
• b: 11.7456 ± 0.00018 Å
• c: 20.3314 ± 0.0003 Å
• α: 90°
• β: 94.9309 ± 0.0013°
• γ: 90°
• Cell volume: 1649.15 ± 0.04 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.0303
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No