Information card for entry 4304101

Structure parameters

• Formula: C30 H40 B3 F4 Fe O4
• Calculated formula: C30 H40 B3 F4 Fe O4
• SMILES: [Fe]12345678([c]9(B%10O[C@@H]%11C[C@H]%12C([C@@H]([C@@]%11(O%10)C)C%12)(C)C)[cH]1[cH]2[cH]3[cH]49)[c]1(B2O[C@@H]3C[C@H]4C([C@@H]([C@@]3(O2)C)C4)(C)C)[cH]5[cH]6[cH]7[cH]81.[B](F)(F)(F)[F-]
• Title of publication: Colorimetric Fluoride Ion Sensing by Polyborylated Ferrocenes: Structural Influences on Thermodynamics and Kinetics
• Authors of publication: Joanna K. Day; Christopher Bresner; Natalie D. Coombs; Ian A. Fallis; Li-Ling Ooi; Simon Aldridge
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 793 - 804
• a: 11.243 ± 0.003 Å
• b: 13.871 ± 0.004 Å
• c: 19.773 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3083.6 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.7848 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No