Information card for entry 4304098

Structure parameters

• Common name: sa0514
• Formula: C18 H22 B4 Fe O8
• Calculated formula: C18 H22 B4 Fe O8
• SMILES: [c]12(B3OCCO3)[cH]3[cH]4[c]5(B6OCCO6)[Fe]6789134([c]1(B3OCCO3)[cH]6[cH]9[c]8(B3OCCO3)[cH]71)[cH]25
• 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: 5.8495 ± 0.0003 Å
• b: 9.8627 ± 0.0005 Å
• c: 17.0345 ± 0.0011 Å
• α: 90°
• β: 96.899 ± 0.002°
• γ: 90°
• Cell volume: 975.64 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No