Information card for entry 4064533

Structure parameters

• Formula: C12 H10 B Mn N6 O3
• Calculated formula: C12 H9 B Mn N6 O3
• SMILES: [BH]12n3ccc[n]3[Mn](C#[O])(C#[O])(C#[O])([n]3cccn13)[n]1cccn21
• Title of publication: Ligand Displacement from TpMn(CO)2L Complexes: A Large Rate Enhancement in Comparison to the CpMn(CO)2L Analogues
• Authors of publication: Swennenhuis, Bert H. G.; Poland, Ross; DeYonker, Nathan J.; Webster, Charles Edwin; Darensbourg, Donald J.; Bengali, Ashfaq A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 3054
• a: 11.3823 ± 0.0007 Å
• b: 11.3823 ± 0.0007 Å
• c: 7.8487 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 880.62 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No