Information card for entry 4122137

Structure parameters

• Formula: C46 H60 B2 Cl6 Fe2 Ga2 O6 P2
• Calculated formula: C46 H60 B2 Cl6 Fe2 Ga2 O6 P2
• SMILES: [P](C)(C)(C)[Fe](B(c1c(c(cc(c1C)C)C)C)Cl)(C#[O])(C#[O])(C#[O])[Ga]1([Cl][Ga]([Cl]1)(Cl)[Fe]([P](C)(C)C)(B(c1c(c(cc(c1C)C)C)C)Cl)(C#[O])(C#[O])C#[O])Cl.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Complete and Partial 1,2-Additions across Transition Metal-Boron Double Bonds.
• Authors of publication: Braunschweig, Holger; Ye, Qing; Vargas, Alfredo; Dewhurst, Rian D.; Hupp, Florian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 27
• Pages of publication: 9560 - 9563
• a: 22.48 ± 0.003 Å
• b: 9.9041 ± 0.0013 Å
• c: 26.374 ± 0.004 Å
• α: 90°
• β: 106.775 ± 0.005°
• γ: 90°
• Cell volume: 5622.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No