Information card for entry 7052734

Structure parameters

• Common name: Sad179
• Formula: C39 H47 B Mn N3 O6
• Calculated formula: C39 H47 B Mn N3 O6
• SMILES: [Mn]12(C#[O])(C#[O])(C#[O])[N]3[C@@H](C(C)C)COC=3[B](C3=[N]1[C@@H](C(C)C)CO3)(C1=[N]2[C@@H](C(C)C)CO1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Anodic electrochemistry of Mn and Re tricarbonyl complexes of tris(oxazolinyl)phenyl borate ligands: comparison to tris(pyrazolyl) borate complexes
• Authors of publication: Wu, Kan; Mukherjee, Debabrata; Ellern, Arkady; Sadow, Aaron D.; Geiger, William E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2169
• a: 10.1721 ± 0.0006 Å
• b: 10.7282 ± 0.0006 Å
• c: 17.82 ± 0.0011 Å
• α: 90°
• β: 102.958 ± 0.001°
• γ: 90°
• Cell volume: 1895.15 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No