Information card for entry 4304102

Structure parameters

• Common name: sa0612
• Formula: C25 H21 B F3 Fe O5 S
• Calculated formula: C25 H21 B F3 Fe O5 S
• SMILES: [cH]12[cH]3[cH]4[c]5([cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)B1O[C@@H]([C@@H](c2ccccc2)O1)c1ccccc1.O=S(=O)(C(F)(F)F)[O-]
• 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: 10.1599 ± 0.0005 Å
• b: 9.4937 ± 0.0005 Å
• c: 12.7481 ± 0.001 Å
• α: 90°
• β: 107.115 ± 0.002°
• γ: 90°
• Cell volume: 1175.17 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No