Information card for entry 1572529

Structure parameters

• Formula: C19 H19 Mo N O9 S
• Calculated formula: C19 H19 Mo N O9 S
• 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: 7.97347 ± 0.00014 Å
• b: 14.0397 ± 0.0003 Å
• c: 18.8868 ± 0.0004 Å
• α: 89.8034 ± 0.0016°
• β: 87.772 ± 0.0016°
• γ: 74.1423 ± 0.0016°
• Cell volume: 2032.23 ± 0.07 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.049
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No