Information card for entry 4075570

Structure parameters

• Common name: Bromodi-4-methylpyridine (cyclopentadienyldicarbonyl)boroniumbromide
• Formula: C31 H37 B Br2 Fe N2 O2
• Calculated formula: C31 H37 B Br2 Fe N2 O2
• SMILES: [Br-].[Fe]1234(C#[O])(C#[O])([B](Br)([n]5ccc(cc5)C)[n]5ccc(cc5)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.c1(ccccc1)C
• Title of publication: Synthesis and Reactivity of Dihaloboryl Complexes
• Authors of publication: Braunschweig, Holger; Radacki, Krzysztof; Seeler, Fabian; Whittell, George R.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4605
• a: 9.5242 ± 0.0003 Å
• b: 11.6613 ± 0.0004 Å
• c: 14.0952 ± 0.0004 Å
• α: 92.027 ± 0.002°
• β: 94.8 ± 0.002°
• γ: 99.939 ± 0.002°
• Cell volume: 1534.59 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No