Information card for entry 4304095

Structure parameters

• Common name: sa0607
• Formula: C20 H25 B2 F4 Fe O2
• Calculated formula: C20 H25 B2 F4 Fe O2
• SMILES: [cH]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)B1O[C@]2([C@H]3C[C@@H](C[C@H]2O1)C3(C)C)C.[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: 9.067 ± 0.0003 Å
• b: 10.0542 ± 0.0003 Å
• c: 22.8151 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.86 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1149
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.24
• Weighted residual factors for all reflections included in the refinement: 0.2586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No