Information card for entry 4314446

Structure parameters

• Formula: C28 H30 B Br Fe
• Calculated formula: C28 H30 B Br Fe
• SMILES: Br[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[c]6(B(c2c(C)cc(cc2C)C)c2c(cc(C)cc2C)C)[cH]7[cH]8[cH]91
• Title of publication: Evaluation of Electronics, Electrostatics and Hydrogen Bond Cooperativity in the Binding of Cyanide and Fluoride by Lewis Acidic Ferrocenylboranes
• Authors of publication: Alexander E. J. Broomsgrove; David A. Addy; Angela Di Paolo; Ian R. Morgan; Christopher Bresner; Victoria Chislett; Ian A. Fallis; Amber L. Thompson; Dragoslav Vidovic; Simon Aldridge
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 157 - 173
• a: 10.5687 ± 0.0001 Å
• b: 15.596 ± 0.0003 Å
• c: 14.8927 ± 0.0002 Å
• α: 90°
• β: 106.97 ± 0.0008°
• γ: 90°
• Cell volume: 2347.87 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No