Information card for entry 4314449

Structure parameters

• Formula: C22 H29 B2 F4 Fe N O
• Calculated formula: C22 H29 B2 F4 Fe N O
• SMILES: [Fe]12345678([c]9(B(O)c%10c(cc(cc%10C)C)C)[c]1([cH]2[cH]3[cH]49)C[NH+](C)C)[cH]1[cH]5[cH]6[cH]7[cH]81.[B](F)(F)(F)[F-]
• 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: 10.5395 ± 0.0001 Å
• b: 8.1667 ± 0.0001 Å
• c: 28.2528 ± 0.0003 Å
• α: 90°
• β: 112.024 ± 0.0004°
• γ: 90°
• Cell volume: 2254.34 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9482
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No