Information card for entry 4066582

Structure parameters

• Formula: C60 H77 B2 Cl3 Fe K N O6
• Calculated formula: C60 H77 B2 Cl3 Fe K N O6
• SMILES: [Fe]12345678([c]9(B(c%10c(C)cc(cc%10C)C)c%10c(cc(cc%10C)C)C)[cH]1[cH]2[cH]3[c]49[B](C#N)(c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.[K+].ClC(Cl)Cl.O1CCOCCOCCOCCOCCOCC1
• Title of publication: Anion Recognition by Highly Sterically Encumbered 1,2-Diborylferrocenes§
• Authors of publication: Morgan, Ian R.; Broomsgrove, Alexander E. J.; Fitzpatrick, Philip; Vidovic, Dragoslav; Thompson, Amber L.; Fallis, Ian A.; Aldridge, Simon
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4762
• a: 16.0148 ± 0.0002 Å
• b: 16.4211 ± 0.0002 Å
• c: 22.8565 ± 0.0003 Å
• α: 90°
• β: 106.626 ± 0.0006°
• γ: 90°
• Cell volume: 5759.51 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections: 0.1359
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No