Information card for entry 7706397

Structure parameters

• Formula: C11 H6 Br Mn N4 O3
• Calculated formula: C11 H6 Br Mn N4 O3
• SMILES: Br[Mn]1([n]2ccncc2c2cncc[n]12)(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: 6.6093 ± 0.0003 Å
• b: 6.6618 ± 0.0003 Å
• c: 14.8504 ± 0.0008 Å
• α: 102.357 ± 0.0017°
• β: 93.1195 ± 0.0018°
• γ: 102.383 ± 0.0017°
• Cell volume: 620.4 ± 0.05 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: 0.0411
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No