Information card for entry 4080746

Structure parameters

• Formula: C31 H39 B Fe O Si
• Calculated formula: C31 H39 B Fe O Si
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)B(c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)[Si](OC)(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Syntheses and Anion Binding Capabilities of Bis(diarylboryl) Ferrocenes and Related Systems
• Authors of publication: Kelly, Michael J.; Broomsgrove, Alexander E.J.; Morgan, Ian R.; Siewert, Inke; Fitzpatrick, Philip; Smart, Jessica; Vidovic, Dragoslav; Aldridge, Simon
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2674
• a: 14.9853 ± 0.0002 Å
• b: 8.9111 ± 0.0001 Å
• c: 20.9 ± 0.0003 Å
• α: 90°
• β: 96.4694 ± 0.0005°
• γ: 90°
• Cell volume: 2773.12 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0556
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No