Information card for entry 4085076

Structure parameters

• Formula: C20 H16 Br2 Fe2
• Calculated formula: C20 H16 Br2 Fe2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]7[cH]6[cH]1[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)Br)Br
• 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: 8.7559 ± 0.0002 Å
• b: 10.5611 ± 0.0003 Å
• c: 9.3255 ± 0.0002 Å
• α: 90°
• β: 98.3028 ± 0.0008°
• γ: 90°
• Cell volume: 853.31 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No