Information card for entry 4314444

Structure parameters

• Formula: C28 H31 B Fe
• Calculated formula: C28 H31 B Fe
• SMILES: [c]12(B(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• 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: 10.298 ± 0.0004 Å
• b: 15.7275 ± 0.0008 Å
• c: 14.0269 ± 0.0005 Å
• α: 90°
• β: 104.958 ± 0.003°
• γ: 90°
• Cell volume: 2194.84 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1189
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No