Information card for entry 2220215

Structure parameters

• Chemical name: 2-(4-Ferrocenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Formula: C22 H25 B Fe O2
• Calculated formula: C22 H25 B Fe O2
• SMILES: [Fe]12345678([cH]9[cH]8[cH]4[cH]5[cH]79)[cH]4[c]1(c1ccc(cc1)B1OC(C)(C(O1)(C)C)C)[cH]2[cH]6[cH]34
• Title of publication: 2-(4-Ferrocenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Authors of publication: Boyd, Peter D. W.; Paauwe, J. D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1494
• a: 12.4439 ± 0.0003 Å
• b: 12.9832 ± 0.0003 Å
• c: 13.0728 ± 0.0003 Å
• α: 90°
• β: 117.126 ± 0.001°
• γ: 90°
• Cell volume: 1879.75 ± 0.08 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes