Information card for entry 4309365

Structure parameters

• Formula: C36 H32 B Mn O6
• Calculated formula: C36 H32 B Mn O6
• SMILES: [Mn]12345([c]6([cH]1[c]2([cH]3[c]4([cH]56)OC)OC)OC)(C#[O])(C#[O])C#[O].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Characterization, and PGSE (1H and 19F) NMR Diffusion Studies on Cationic (η6- Arene)Mn(CO)3+ Complexes: Boron Counterion, Ion Pairing, and Solvent Dependences
• Authors of publication: Daniele Schott; Paul S. Pregosin; Béatrice Jacques; Murielle Chavarot; Françoise Rose-Munch; Eric Rose
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5941 - 5948
• a: 10.4965 ± 0.0011 Å
• b: 11.9045 ± 0.0016 Å
• c: 14.029 ± 0.002 Å
• α: 74.428 ± 0.015°
• β: 88.031 ± 0.014°
• γ: 71.735 ± 0.01°
• Cell volume: 1601.2 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections: 0.1317
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No