Information card for entry 1564194

Structure parameters

• Formula: C21 H17 F3 Mn N3 O6 S
• Calculated formula: C21 H17 F3 Mn N3 O6 S
• SMILES: C([Mn]1(C#[O])(C#[O])([n]2c(c3cc(cc[n]13)C)cc(C)cc2)[n]1ccccc1)#[O].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Impact of steric bulk on photoinduced ligand exchange reactions in Mn(I) photoCORMs
• Authors of publication: Pordel, Shabnam; Schrage, Briana R.; Ziegler, Christopher J.; White, Jessica K.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 511
• Pages of publication: 119845
• a: 12.186 ± 0.003 Å
• b: 11.931 ± 0.003 Å
• c: 15.609 ± 0.003 Å
• α: 90°
• β: 94.62 ± 0.006°
• γ: 90°
• Cell volume: 2262 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2234
• Residual factor for significantly intense reflections: 0.1364
• Weighted residual factors for significantly intense reflections: 0.3382
• Weighted residual factors for all reflections included in the refinement: 0.3836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No