Information card for entry 4085078

Structure parameters

• Formula: C24 H24 B2 Fe2 O4
• Calculated formula: C24 H24 B2 Fe2 O4
• SMILES: [cH]12[cH]3[c]4([cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82B1OCCO1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82B1OCCO1
• Title of publication: Electrochemistry, Charge Transfer Properties, and Theoretical Investigation of a Macrocyclic Boronate Dimer of 1′,1‴-Biferrocenediboronic Acid and Related Ferrocenyl Boronate Complexes
• Authors of publication: Tahara, Keishiro; Terashita, Nazuna; Akita, Tetsuhiro; Katao, Shohei; Kikuchi, Jun-ichi; Tokunaga, Ken
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 299
• a: 5.73507 ± 0.0001 Å
• b: 12.3997 ± 0.0003 Å
• c: 14.2777 ± 0.0003 Å
• α: 90°
• β: 94.8623 ± 0.0007°
• γ: 90°
• Cell volume: 1011.68 ± 0.04 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: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No