Information card for entry 7007430

Structure parameters

• Common name: sa0418
• Formula: C14 H16 B2 Fe O4
• Calculated formula: C14 H16 B2 Fe O4
• SMILES: [cH]12[cH]3[c]4(B5OCCO5)[Fe]5678913([cH]1[cH]6[c]9(B3OCCO3)[cH]7[cH]51)[cH]2[cH]48
• 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: 7.0116 ± 0.0004 Å
• b: 10.0523 ± 0.0007 Å
• c: 9.8912 ± 0.0007 Å
• α: 90°
• β: 104.211 ± 0.003°
• γ: 90°
• Cell volume: 675.82 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No