Information card for entry 4304094

Structure parameters

• Common name: sa0517
• Formula: C20 H25 B Fe O2
• Calculated formula: C20 H25 B Fe O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(B1O[C@@]6([C@@H](C[C@@H]7C[C@H]6C7(C)C)O1)C)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• 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: 16.805 ± 0.0016 Å
• b: 16.805 ± 0.0016 Å
• c: 6.3272 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1786.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 77
• Hermann-Mauguin space group symbol: P 42
• Hall space group symbol: P 4c
• Residual factor for all reflections: 0.1338
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No