Information card for entry 2242834

Structure parameters

• Chemical name: (2-Acetylferrocen-1-yl)boronic acid
• Formula: C12 H13 B Fe O3
• Calculated formula: C12 H13 B Fe O3
• SMILES: [c]12(B(O)O)[cH]3[cH]4[cH]5[c]1(C(=O)C)[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: Crystal structure of (2-acetylferrocen-1-yl)boronic acid
• Authors of publication: Preuss, Andrea; Korb, Marcus; Lang, Heinrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 268 - 271
• a: 7.7627 ± 0.0003 Å
• b: 11.7335 ± 0.0005 Å
• c: 12.7969 ± 0.0005 Å
• α: 90°
• β: 98.527 ± 0.004°
• γ: 90°
• Cell volume: 1152.7 ± 0.08 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 5
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes