Information card for entry 4304097

Structure parameters

• Common name: sa0603
• Formula: C54 H47 B3 Fe O6
• Calculated formula: C54 H47 B3 Fe O6
• SMILES: [cH]12[c]3([cH]4[c]5([cH]1[Fe]16782345[cH]2[c]1([cH]6[cH]7[c]82CC)B1O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1)B1O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1)B1O[C@H](c2ccccc2)[C@@H](c2ccccc2)O1
• 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: 9.2674 ± 0.0001 Å
• b: 15.9758 ± 0.0002 Å
• c: 30.0231 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4445.04 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.111
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No