Information card for entry 4080750

Structure parameters

• Formula: C42 H61 B F Fe K O7 Si
• Calculated formula: C42 H61 B F Fe K O7 Si
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)[Si]([OH][K]12349[O]%10CC[O]1CC[O]2CC[O]3CC[O]4CC[O]9CC%10)(C)C)[B](F)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 12.4769 ± 0.0002 Å
• b: 14.4345 ± 0.0002 Å
• c: 24.4216 ± 0.0004 Å
• α: 90°
• β: 92.3848 ± 0.0005°
• γ: 90°
• Cell volume: 4394.47 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9461
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No