Information card for entry 1564195

Structure parameters

• Formula: C15 H12 Br Mn N2 O3
• Calculated formula: C15 H12 Br Mn N2 O3
• SMILES: Br[Mn]1(C#[O])(C#[O])(C#[O])[n]2c(C)cccc2c2cccc(C)[n]12
• 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: 7.8133 ± 0.0008 Å
• b: 17.149 ± 0.0015 Å
• c: 17.9215 ± 0.0018 Å
• α: 73.446 ± 0.004°
• β: 89.536 ± 0.004°
• γ: 79.143 ± 0.004°
• Cell volume: 2257.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.035
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No