Information card for entry 7706399

Structure parameters

• Formula: C11 H6 Br Mn N4 O3
• Calculated formula: C11 H6 Br Mn N4 O3
• SMILES: Br[Mn]1([n]2cccnc2c2[n]1cccn2)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, structural studies, and redox chemistry of bimetallic [Mn(CO)₃] and [Re(CO)₃] complexes.
• Authors of publication: Henke, Wade C.; Kerr, Tyler A.; Sheridan, Thomas R.; Henling, Lawrence M.; Takase, Michael K.; Day, Victor W.; Gray, Harry B.; Blakemore, James D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 2746 - 2756
• a: 6.4216 ± 0.0002 Å
• b: 14.7565 ± 0.0006 Å
• c: 13.5124 ± 0.0005 Å
• α: 90°
• β: 102.033 ± 0.0012°
• γ: 90°
• Cell volume: 1252.3 ± 0.08 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: 0.0476
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No