Information card for entry 7007432

Structure parameters

• Common name: sa0417
• Formula: C13 H15 B Fe O2
• Calculated formula: C13 H15 B Fe O2
• SMILES: [Fe]12345678([cH]9[cH]7[cH]2[cH]1[cH]49)[cH]1[cH]5[cH]6[c]3(B2OCCCO2)[cH]81
• Title of publication: Fluoride anion binding by cyclic boronic esters: influence of backbone chelate on receptor integrity.
• Authors of publication: Bresner, Christopher; Day, Joanna K.; Coombs, Natalie D.; Fallis, Ian A.; Aldridge, Simon; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 30
• Pages of publication: 3660 - 3667
• a: 5.8359 ± 0.0003 Å
• b: 13.84 ± 0.0007 Å
• c: 14.7344 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1190.08 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P b n 21
• Hall space group symbol: P 2c -2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No