Information card for entry 7702127

Structure parameters

• Formula: C36 H36 B2 Fe2 O4
• Calculated formula: C36 H36 B2 Fe2 O4
• SMILES: [Fe]12345678([cH]9[c]3(B3O[C@@H]%10[C@@H](c%11c(cc%12[C@H]%13OB(O[C@H]%13C(C)(C)c%12c%11)[c]%11%12[Fe]%13%14%15%16%17%18%19([cH]%11[cH]%13[cH]%14[cH]%12%15)[cH]%11[cH]%18[cH]%19[cH]%17[cH]%16%11)C%10(C)C)O3)[cH]1[cH]2[cH]49)[cH]1[cH]7[cH]5[cH]6[cH]81.[Fe]12345678([cH]9[c]3(B3O[C@H]%10[C@H](c%11c(cc%12[C@@H]%13OB(O[C@@H]%13C(C)(C)c%12c%11)[c]%11%12[Fe]%13%14%15%16%17%18%19([cH]%11[cH]%13[cH]%14[cH]%12%15)[cH]%11[cH]%18[cH]%19[cH]%17[cH]%16%11)C%10(C)C)O3)[cH]1[cH]2[cH]49)[cH]1[cH]7[cH]5[cH]6[cH]81
• Title of publication: Control of the reversibility during boronic ester formation: application to the construction of ferrocene dimers and trimers.
• Authors of publication: Ono, Kosuke; Tohyama, Yohei; Uchikura, Tatsuhiro; Kikuchi, Yuji; Fujii, Kotaro; Uekusa, Hidehiro; Iwasawa, Nobuharu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 2370 - 2376
• a: 13.2454 ± 0.0005 Å
• b: 20.543 ± 0.0008 Å
• c: 22.8531 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6218.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.212
• Residual factor for significantly intense reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.305
• Weighted residual factors for all reflections included in the refinement: 0.4094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No