Information card for entry 4314447

Structure parameters

• Formula: C33 H43 B Cl2 Fe I N
• Calculated formula: C33 H43 B Cl2 Fe I N
• SMILES: [I-].[Fe]12345678([cH]9[c]1(B(c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C)[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)C[N+](C)(C)C.ClCCl
• 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: 22.7312 ± 0.0003 Å
• b: 15.5761 ± 0.0002 Å
• c: 9.1112 ± 0.0001 Å
• α: 90°
• β: 101.224 ± 0.0005°
• γ: 90°
• Cell volume: 3164.24 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9611
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No