Information card for entry 4073543

Structure parameters

• Formula: C8 H4 B Br2 Mn O3
• Calculated formula: C8 H4 B Br2 Mn O3
• SMILES: BrB(Br)[c]12[Mn]345(C#[O])(C#[O])(C#[O])[cH]1[cH]3[cH]4[cH]25
• Title of publication: Mn(CO)2Complexes of Cyclopentadienyl/Scorpionate Hybrid Ligands
• Authors of publication: Kunz, Kerstin; Vitze, Hannes; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4663
• a: 13.6364 ± 0.0013 Å
• b: 12.0796 ± 0.0011 Å
• c: 13.9393 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2296.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No