Information card for entry 4314448

Structure parameters

• Formula: C32.5 H42 B Cl Fe I N
• Calculated formula: C32.5 H42 B Cl Fe I N
• SMILES: [Fe]12345678([c]9(B(c%10c(cc(cc%10C)C)C)c%10c(cc(cc%10C)C)C)[c]1([cH]2[cH]3[cH]49)C[N+](C)(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81.[I-].C(Cl)Cl
• 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: 8.1684 ± 0.0001 Å
• b: 19.1107 ± 0.0002 Å
• c: 20.674 ± 0.003 Å
• α: 78.271 ± 0.001°
• β: 87.789 ± 0.001°
• γ: 89.77 ± 0.001°
• Cell volume: 3157.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No