Information card for entry 4085077

Structure parameters

• Formula: C22 H18 Fe2 O2
• Calculated formula: C22 H18 Fe2 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(C=O)[Fe]16782345[c]2([c]34[cH]5[cH]9[cH]%10[cH]3[Fe]3%11%12%13459%10[cH]4[cH]3[cH]%11[cH]%12[c]%134C=O)[cH]7[cH]6[cH]1[cH]82
• 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: 8.8489 ± 0.0003 Å
• b: 7.33479 ± 0.00014 Å
• c: 12.5223 ± 0.0003 Å
• α: 90°
• β: 99.9694 ± 0.0007°
• γ: 90°
• Cell volume: 800.49 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No