Information card for entry 7101925

Structure parameters

• Formula: C40 H38 B2 Fe2 I6 N4
• Calculated formula: C40 H38 B2 Fe2 I6 N4
• SMILES: [B]1(c2ccccc2)([c]23[cH]4[cH]5[cH]6[c]2([B]([c]27[cH]8[cH]9[cH]%10[c]12[Fe]12%11%12789%10[cH]7[cH]1[cH]2[cH]%11[cH]%127)([N]#CC)c1ccccc1)[Fe]12783456[cH]3[cH]1[cH]2[cH]7[cH]83)[N]#CC.I[I-]I.C(#N)C.I[I-]I.N#CC
• Title of publication: Lewis acidity enhancement of organoboranes via oxidation of appended ferrocene moieties.
• Authors of publication: Venkatasubbaiah, Krishnan; Nowik, Israel; Herber, Rolfe H; Jäkle, Frieder
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 21
• Pages of publication: 2154 - 2156
• a: 11.7183 ± 0.0009 Å
• b: 8.9579 ± 0.0007 Å
• c: 21.3539 ± 0.0015 Å
• α: 90°
• β: 92.612 ± 0.004°
• γ: 90°
• Cell volume: 2239.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No