Information card for entry 7114385

Structure parameters

• Formula: C48 H36 B F4 Mn3 O9
• Calculated formula: C48 H36 B F4 Mn3 O9
• SMILES: [Mn]12345([c]6([cH]5[cH]4[cH]3[c]2([cH]16)c1ccccc1)C)(C#[O])(C#[O])C#[O].[Mn]12345([c]6([cH]5[cH]4[cH]3[c]2([cH]16)c1ccccc1)C)(C#[O])(C#[O])C#[O].[Mn]12345([c]6([cH]1[c]2([cH]3[cH]4[cH]56)c1ccccc1)C)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Synthesis of planar chiral (1,3-disubstituted arene)Mn(CO)3+ cations via addition of nucleophiles to (oxocyclohexadienyl)Mn(CO)3 in the presence of chiral ligandsElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b201341j/
• Authors of publication: Son, Seung Uk; Park, Kang Hyun; Lee, Seung Jung; Seo, Hwimin; Chung, Young Keun
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1230
• a: 15.1163 ± 0.0004 Å
• b: 10.6658 ± 0.0003 Å
• c: 17.0086 ± 0.0006 Å
• α: 90°
• β: 114.012 ± 0.0013°
• γ: 90°
• Cell volume: 2504.93 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2221
• Residual factor for significantly intense reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.3333
• Weighted residual factors for all reflections included in the refinement: 0.3716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No