Information card for entry 4066580

Structure parameters

• Formula: C26 H26 B Br Fe
• Calculated formula: C26 H26 B Br Fe
• SMILES: Br[c]12[Fe]3456789([c]1(B(c1c(cccc1C)C)c1c(cccc1C)C)[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Anion Recognition by Highly Sterically Encumbered 1,2-Diborylferrocenes§
• Authors of publication: Morgan, Ian R.; Broomsgrove, Alexander E. J.; Fitzpatrick, Philip; Vidovic, Dragoslav; Thompson, Amber L.; Fallis, Ian A.; Aldridge, Simon
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4762
• a: 18.58 ± 0.02 Å
• b: 8.489 ± 0.008 Å
• c: 14.824 ± 0.015 Å
• α: 90°
• β: 112.392 ± 0.012°
• γ: 90°
• Cell volume: 2162 ± 4 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• 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: 0.1716
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections: 0.2602
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No