Information card for entry 1564193

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]2ccc(C)cc2c2cc(C)cc[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: 15.293 ± 0.0012 Å
• b: 13.149 ± 0.001 Å
• c: 7.5014 ± 0.0006 Å
• α: 90°
• β: 95.145 ± 0.003°
• γ: 90°
• Cell volume: 1502.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No