Information card for entry 4304100

Structure parameters

• Common name: sa0508
• Formula: C66 H54 B4 Fe O8
• Calculated formula: C66 H54 B4 Fe O8
• SMILES: [Fe]12345678([cH]9[cH]1[c]3(B1O[C@H]([C@@H](O1)c1ccccc1)c1ccccc1)[cH]5[c]89B1O[C@H]([C@@H](O1)c1ccccc1)c1ccccc1)[cH]1[cH]2[c]4(B2O[C@H]([C@@H](O2)c2ccccc2)c2ccccc2)[cH]6[c]71B1O[C@H]([C@@H](O1)c1ccccc1)c1ccccc1
• 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: 12.358 ± 0.0002 Å
• b: 15.419 ± 0.0002 Å
• c: 29.757 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5670.14 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No