Information card for entry 4066581

Structure parameters

• Formula: C46 H52 B2 Fe
• Calculated formula: C46 H52 B2 Fe
• SMILES: [Fe]12345678([c]9(B(c%10c(cc(cc%10C)C)C)c%10c(C)cc(cc%10C)C)[c]1([cH]2[cH]3[cH]49)B(c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 22.3532 ± 0.0003 Å
• b: 11.3158 ± 0.0001 Å
• c: 29.4442 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7447.74 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No