Information card for entry 4080744

Structure parameters

• Formula: C42 H44 B2 Fe
• Calculated formula: C42 H44 B2 Fe
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[c]49B(c1c(C)cccc1C)c1c(C)cccc1C)[cH]1[c]5(B(c2c(cccc2C)C)c2c(C)cccc2C)[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: 9.7284 ± 0.0001 Å
• b: 30.8098 ± 0.0004 Å
• c: 11.1839 ± 0.0002 Å
• α: 90°
• β: 96.5977 ± 0.0006°
• γ: 90°
• Cell volume: 3329.95 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9647
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No