Information card for entry 7030841

Structure parameters

• Formula: C50 H48 B4 Fe4 O8
• Calculated formula: C50 H48 B4 Fe4 O8
• SMILES: B12[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]3[cH]8[cH]9[cH]%104)[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4(B5OCC6(COB([c]7%11[cH]%12[cH]%13[cH]%14[cH]7[Fe]7%15%16%17%11%12%13%14[c]%11([cH]7[cH]%15[cH]%16[cH]%17%11)[c]7%11[cH]%12[cH]%13[cH]%14[cH]7[Fe]7%15%16%17%11%12%13%14[c]%11(B%12OCC(CO1)(CO2)CO%12)[cH]7[cH]%15[cH]%16[cH]%17%11)OC6)CO5)[cH]3[cH]8[cH]9[cH]%104
• Title of publication: Construction of covalent- and hydrogen-bonded assemblies from 1',1'''-biferrocenediboronic acid as a new organobimetallic building block.
• Authors of publication: Tahara, Keishiro; Akita, Tetsuhiro; Katao, Shohei; Tokunaga, Ken; Kikuchi, Jun-Ichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 25
• Pages of publication: 9579 - 9585
• a: 8.4782 ± 0.00015 Å
• b: 10.08625 ± 0.00018 Å
• c: 25.0146 ± 0.0005 Å
• α: 90°
• β: 91.4018 ± 0.0007°
• γ: 90°
• Cell volume: 2138.44 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No