Information card for entry 4304096

Structure parameters

• Common name: sa0419
• Formula: C30 H40 B2 Fe O4
• Calculated formula: C30 H40 B2 Fe O4
• SMILES: [cH]12[cH]3[cH]4[c]5(B6O[C@]7(C)[C@@H](C[C@@H]8C[C@H]7C8(C)C)O6)[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[c]12B1O[C@]2(C)[C@@H](C[C@@H]3C[C@H]2C3(C)C)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: 10.0381 ± 0.0003 Å
• b: 7.4076 ± 0.0003 Å
• c: 18.2949 ± 0.0007 Å
• α: 90°
• β: 92.14 ± 0.002°
• γ: 90°
• Cell volume: 1359.43 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No