Information card for entry 4350373

Structure parameters

• Formula: C31 H53 B Br Mn O4 P3 Tl
• Calculated formula: C31 H53 B Br Mn O4 P3 Tl
• SMILES: [Mn](Br)([Tl]12[P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Pseudotetrahedral manganese complexes supported by the anionic tris(phosphino)borate ligand [PhBP(iPr)3].
• Authors of publication: Lu, Connie C.; Peters, Jonas C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8597 - 8607
• a: 10.2574 ± 0.0005 Å
• b: 18.6613 ± 0.0008 Å
• c: 19.9243 ± 0.0009 Å
• α: 90°
• β: 100.59 ± 0.001°
• γ: 90°
• Cell volume: 3748.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.554
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No