Information card for entry 7007429

Structure parameters

• Common name: sa0523
• Formula: C12 H13 B Fe O2
• Calculated formula: C12 H13 B Fe O2
• SMILES: [cH]12[cH]3[cH]4[c]5(B6OCCO6)[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• 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: 5.8179 ± 0.0001 Å
• b: 9.9233 ± 0.0002 Å
• c: 18.4741 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1066.56 ± 0.04 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: 0.0347
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No