Information card for entry 7243527

Structure parameters

• Chemical name: [Mo(CO)2(NO)(iPr3tacn)]PF6
• Formula: C17 H33 F6 Mo N4 O3 P
• Calculated formula: C17 H33 F6 Mo N4 O3 P
• Title of publication: Ultrafast Photochemistry of a Molybdenum Carbonyl-Nitrosyl Complex with a Triazacyclononane Coligand
• Authors of publication: Gessner, Niklas; Bäck, Anna Karina; Knorr, Johannes; Nagel, Christoph; Marquetand, Philipp; Schatzschneider, Ulrich; González, Leticia; Nuernberger, Patrick
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 17.1434 ± 0.0016 Å
• b: 14.9459 ± 0.0014 Å
• c: 18.1606 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4653.2 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No