Information card for entry 4314453

Structure parameters

• Formula: C39 H51 B Fe K N O6
• Calculated formula: C39 H51 B Fe K N O6
• SMILES: [Fe]12345678([cH]9[cH]5[cH]6[cH]7[cH]89)[c]5([cH]4[cH]3[cH]2[cH]15)[B](c1c(C)cccc1C)(c1c(C)cccc1C)C#[N][K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• 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: 11.8766 ± 0.0001 Å
• b: 17.6012 ± 0.0002 Å
• c: 18.2248 ± 0.0002 Å
• α: 90°
• β: 91.7759 ± 0.0006°
• γ: 90°
• Cell volume: 3807.93 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9467
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No