Information card for entry 4304099

Structure parameters

• Common name: sa0520
• Formula: C50 H70 B4 Fe O8
• Calculated formula: C50 H70 B4 Fe O8
• SMILES: [cH]12[c]3(B4O[C@@]5([C@@H](C[C@@H]6C[C@H]5C6(C)C)O4)C)[cH]4[cH]5[c]1([Fe]16782345[cH]2[c]1(B1O[C@@]3([C@@H](C[C@@H]4C[C@H]3C4(C)C)O1)C)[cH]6[cH]7[c]82B1O[C@H]2[C@](C)([C@H]3C[C@@H](C2)C3(C)C)O1)B1O[C@H]2[C@](C)([C@H]3C[C@@H](C2)C3(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: 11.969 ± 0.002 Å
• b: 11.964 ± 0.002 Å
• c: 32.749 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4689.6 ± 1.5 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: 0.1236
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2451
• Weighted residual factors for all reflections included in the refinement: 0.2624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No