Information card for entry 7007433

Structure parameters

• Common name: sa0504
• Formula: C64 H70 B2 Fe2 O4
• Calculated formula: C64 H70 B2 Fe2 O4
• SMILES: B1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)Oc2c3cc(cc2Cc2c(O1)c(Cc1c4OB([c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[cH]6[cH]5[cH]%10[cH]%11[cH]%126)Oc5c(Cc4cc(c1)C(C)(C)C)cc(cc5C3)C(C)(C)C)cc(c2)C(C)(C)C)C(C)(C)C
• 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: 23.288 ± 0.0003 Å
• b: 17.4224 ± 0.0004 Å
• c: 17.8722 ± 0.0003 Å
• α: 90°
• β: 122.108 ± 0.001°
• γ: 90°
• Cell volume: 6142.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.2913
• Weighted residual factors for all reflections included in the refinement: 0.3128
• 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