Information card for entry 7016610

Structure parameters

• Formula: C37 H47 B Fe K N O6
• Calculated formula: C37 H47 B Fe K N O6
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[B](c1c(C)cccc1)(c1c(C)cccc1)C#[N][K]12349[O]%10CC[O]1CC[O]2CC[O]3CC[O]4CC[O]9CC%10)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Probing the influence of steric bulk on anion binding by triarylboranes: comparative studies of FcB(o-Tol)(2), FcB(o-Xyl)(2) and FcBMes(2).
• Authors of publication: Siewert, Inke; Fitzpatrick, Philip; Broomsgrove, Alexander E. J.; Kelly, Michael; Vidovic, Dragoslav; Aldridge, Simon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10345 - 10350
• a: 11.5278 ± 0.0002 Å
• b: 13.2927 ± 0.0002 Å
• c: 13.7154 ± 0.0002 Å
• α: 84.1631 ± 0.0007°
• β: 71.6023 ± 0.0007°
• γ: 65.2619 ± 0.0007°
• Cell volume: 1810.13 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0536
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9684
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No