Information card for entry 7016609

Structure parameters

• Formula: C37 H48 B Cl3 F Fe K O6
• Calculated formula: C37 H48 B Cl3 F Fe K O6
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[B]([F][K]12349[O]%10CC[O]1CC[O]2CC[O]3CC[O]4CC[O]9CC%10)(c1c(cccc1)C)c1c(C)cccc1)[cH]1[cH]8[cH]7[cH]6[cH]51.ClC(Cl)Cl
• 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: 8.5517 ± 0.0001 Å
• b: 22.699 ± 0.0003 Å
• c: 10.346 ± 0.0002 Å
• α: 90°
• β: 101.394 ± 0.0005°
• γ: 90°
• Cell volume: 1968.73 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No